CID 178083739

C45H55ClN10O7S — CID 178083739

IUPAC—
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNc2cc(Nc3cc(Cl)c4n(c3=O)C3(CCC5(CC5)CC3)NC4=O)ncn2)C(C)(C)C)cc1
InChIInChI=1S/C45H55ClN10O7S/c1-26-37(64-25-51-26)28-7-5-27(6-8-28)22-48-39(59)32-19-29(57)23-55(32)42(62)38(43(2,3)4)53-35(58)9-17-63-18-16-47-33-21-34(50-24-49-33)52-31-20-30(46)36-40(60)54-45(56(36)41(31)61)14-12-44(10-11-44)13-15-45/h5-8,20-21,24-25,29,32,38,57H,9-19,22-23H2,1-4H3,(H,48,59)(H,53,58)(H,54,60)(H2,47,49,50,52)/t29-,32?,38-/m1/s1
InChIKeyAQQFCIFLXHCWJW-CJUORTIWSA-N
MW915.52 g/mol
LogP4.85
Rot. Bonds15

About CID 178083739

CID 178083739 (PubChem CID 178083739) has the molecular formula C45H55ClN10O7S and a molecular weight of 915.52 g/mol.

Molecular Properties

Compound NameCID 178083739
PubChem CID178083739
Molecular FormulaC45H55ClN10O7S
Molecular Weight915.52 g/mol
Exact Mass914.37
IUPAC Name—
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNc2cc(Nc3cc(Cl)c4n(c3=O)C3(CCC5(CC5)CC3)NC4=O)ncn2)C(C)(C)C)cc1
InChIInChI=1S/C45H55ClN10O7S/c1-26-37(64-25-51-26)28-7-5-27(6-8-28)22-48-39(59)32-19-29(57)23-55(32)42(62)38(43(2,3)4)53-35(58)9-17-63-18-16-47-33-21-34(50-24-49-33)52-31-20-30(46)36-40(60)54-45(56(36)41(31)61)14-12-44(10-11-44)13-15-45/h5-8,20-21,24-25,29,32,38,57H,9-19,22-23H2,1-4H3,(H,48,59)(H,53,58)(H,54,60)(H2,47,49,50,52)/t29-,32?,38-/m1/s1
InChIKeyAQQFCIFLXHCWJW-CJUORTIWSA-N
XLogP4.85
TPSA221.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.52
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 178083698
CID 178083698
CID 178083806
CID 178083806
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175832034
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139445210
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292823
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292702
(2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138693745
(2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175820139
(2S,4R)-1-[3,3-dimethyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170429651
(2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172835162
1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138108208

Frequently Asked Questions

What is the IUPAC name of CID 178083739?
The IUPAC name of CID 178083739 (CID 178083739) is not available.
What is the SMILES notation for CID 178083739?
The canonical SMILES for CID 178083739 is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNc2cc(Nc3cc(Cl)c4n(c3=O)C3(CCC5(CC5)CC3)NC4=O)ncn2)C(C)(C)C)cc1.
What is the InChIKey of CID 178083739?
The InChIKey is AQQFCIFLXHCWJW-CJUORTIWSA-N. The full InChI is InChI=1S/C45H55ClN10O7S/c1-26-37(64-25-51-26)28-7-5-27(6-8-28)22-48-39(59)32-19-29(57)23-55(32)42(62)38(43(2,3)4)53-35(58)9-17-63-18-16-47-33-21-34(50-24-49-33)52-31-20-30(46)36-40(60)54-45(56(36)41(31)61)14-12-44(10-11-44)13-15-45/h5-8,20-21,24-25,29,32,38,57H,9-19,22-23H2,1-4H3,(H,48,59)(H,53,58)(H,54,60)(H2,47,49,50,52)/t29-,32?,38-/m1/s1.
What are the key properties of CID 178083739?
CID 178083739 has a molecular weight of 915.52 g/mol, XLogP of 4.85, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083739 is sourced from PubChem (CID 178083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).