CID 178083698

C49H64N10O6S — CID 178083698

IUPAC—
SMILESCc1cc(Nc2cc(NCCCCCCCC(=O)NC(C(=O)N3C[C@H](O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1
InChIInChI=1S/C49H64N10O6S/c1-30-23-35(45(64)59-40(30)44(63)57-49(59)20-18-48(16-17-48)19-21-49)55-38-25-37(52-28-53-38)50-22-10-8-6-7-9-11-39(61)56-42(47(3,4)5)46(65)58-27-34(60)24-36(58)43(62)51-26-32-12-14-33(15-13-32)41-31(2)54-29-66-41/h12-15,23,25,28-29,34,36,42,60H,6-11,16-22,24,26-27H2,1-5H3,(H,51,62)(H,56,61)(H,57,63)(H2,50,52,53,55)/t34-,36?,42?/m1/s1
InChIKeyQNLIKRMLETUQHJ-WJMVBBFVSA-N
MW921.18 g/mol
LogP6.43
Rot. Bonds17

About CID 178083698

CID 178083698 (PubChem CID 178083698) has the molecular formula C49H64N10O6S and a molecular weight of 921.18 g/mol.

Molecular Properties

Compound NameCID 178083698
PubChem CID178083698
Molecular FormulaC49H64N10O6S
Molecular Weight921.18 g/mol
Exact Mass920.47
IUPAC Name—
SMILESCc1cc(Nc2cc(NCCCCCCCC(=O)NC(C(=O)N3C[C@H](O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1
InChIInChI=1S/C49H64N10O6S/c1-30-23-35(45(64)59-40(30)44(63)57-49(59)20-18-48(16-17-48)19-21-49)55-38-25-37(52-28-53-38)50-22-10-8-6-7-9-11-39(61)56-42(47(3,4)5)46(65)58-27-34(60)24-36(58)43(62)51-26-32-12-14-33(15-13-32)41-31(2)54-29-66-41/h12-15,23,25,28-29,34,36,42,60H,6-11,16-22,24,26-27H2,1-5H3,(H,51,62)(H,56,61)(H,57,63)(H2,50,52,53,55)/t34-,36?,42?/m1/s1
InChIKeyQNLIKRMLETUQHJ-WJMVBBFVSA-N
XLogP6.43
TPSA212.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.18
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 178083739
CID 178083739
CID 178083806
CID 178083806
[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 138694539
(2S,4R)-1-[(2S)-2-(8,8-dihydroxyoctanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163600241
8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 146176595
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 176895147
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700
(2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176725792
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206
(2S,4S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163299611

Frequently Asked Questions

What is the IUPAC name of CID 178083698?
The IUPAC name of CID 178083698 (CID 178083698) is not available.
What is the SMILES notation for CID 178083698?
The canonical SMILES for CID 178083698 is Cc1cc(Nc2cc(NCCCCCCCC(=O)NC(C(=O)N3C[C@H](O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1.
What is the InChIKey of CID 178083698?
The InChIKey is QNLIKRMLETUQHJ-WJMVBBFVSA-N. The full InChI is InChI=1S/C49H64N10O6S/c1-30-23-35(45(64)59-40(30)44(63)57-49(59)20-18-48(16-17-48)19-21-49)55-38-25-37(52-28-53-38)50-22-10-8-6-7-9-11-39(61)56-42(47(3,4)5)46(65)58-27-34(60)24-36(58)43(62)51-26-32-12-14-33(15-13-32)41-31(2)54-29-66-41/h12-15,23,25,28-29,34,36,42,60H,6-11,16-22,24,26-27H2,1-5H3,(H,51,62)(H,56,61)(H,57,63)(H2,50,52,53,55)/t34-,36?,42?/m1/s1.
What are the key properties of CID 178083698?
CID 178083698 has a molecular weight of 921.18 g/mol, XLogP of 6.43, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083698 is sourced from PubChem (CID 178083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).