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Molecular Weight	1201.37626 [g/mol]
Molecular Formula	C57H84N16O13
XLogP3-AA	-2.3
H-Bond Donor	15
H-Bond Acceptor	19
Rotatable Bond Count	34
Tautomer Count	1001
Exact Mass	1200.640377
MonoIsotopic Mass	1200.640377
Topological Polar Surface Area	473
Heavy Atom Count	86
Formal Charge	0
Complexity	2340
Isotope Atom Count	0
Defined Atom StereoCenter Count	9
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
5-(diaminomethylideneamino)-2-[[(2S)-2,
4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-
3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-
imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]
amino]acetyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC(C)CC(C(=O)O)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CN=
CN3)NC(=O)C(C(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C
(N)N)NC(=O)C(CC(=O)N)N
Isomeric SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C
(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=
O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)N
InChI: InChI=1S/C57H84N16O13/c1-30(2)22-42(56(85)86)66-45(76)28-64-49(78)39(23-
33-12-8-7-9-13-33)68-52(81)43-15-11-21-73(43)55(84)41(25-35-27-62-29-65-
35)70-54(83)47(32(5)6)72-51(80)40(24-34-16-18-36(74)19-17-34)69-53(82)46
(31(3)4)71-50(79)38(14-10-20-63-57(60)61)67-48(77)37(58)26-44(59)75/h7-
9,12-13,16-19,27,29-32,37-43,46-47,74H,10-11,14-15,20-26,28,58H2,1-6H3,
(H2,59,75)(H,62,65)(H,64,78)(H,66,76)(H,67,77)(H,68,81)(H,69,82)(H,70,
83)(H,71,79)(H,72,80)(H,85,86)(H4,60,61,63)/t37-,38-,39-,40-,41-,42-,
43-,46-,47-/m0/s1
InChIKey: MELPLQGVFWFFBR-RFPCQGRFSA-N

CID 125302   

Similar Compounds: 6352 Links

Substances: 3 Links

Category: [for same structure substances]