(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid

C48H51N7O7S — CID 58997856

IUPAC(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(C(=O)NCCNS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C48H51N7O7S/c1-4-62-35-21-22-39-38(28-35)33(29-50-39)27-41(48(58)59)53-47(57)32-20-23-43-40(26-32)52-45(55(43)34-10-6-5-7-11-34)30-16-18-31(19-17-30)46(56)49-24-25-51-63(60,61)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3/h8-9,12-23,26,28-29,34,41,50-51H,4-7,10-11,24-25,27H2,1-3H3,(H,49,56)(H,53,57)(H,58,59)/t41-/m0/s1
InChIKeyWMMQQMHDIVSJKP-RWYGWLOXSA-N
MW870.04 g/mol
LogP7.44
Rot. Bonds16

About (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid

(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 58997856) has the molecular formula C48H51N7O7S and a molecular weight of 870.04 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
PubChem CID58997856
Molecular FormulaC48H51N7O7S
Molecular Weight870.04 g/mol
Exact Mass869.36
IUPAC Name(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(C(=O)NCCNS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C48H51N7O7S/c1-4-62-35-21-22-39-38(28-35)33(29-50-39)27-41(48(58)59)53-47(57)32-20-23-43-40(26-32)52-45(55(43)34-10-6-5-7-11-34)30-16-18-31(19-17-30)46(56)49-24-25-51-63(60,61)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3/h8-9,12-23,26,28-29,34,41,50-51H,4-7,10-11,24-25,27H2,1-3H3,(H,49,56)(H,53,57)(H,58,59)/t41-/m0/s1
InChIKeyWMMQQMHDIVSJKP-RWYGWLOXSA-N
XLogP7.44
TPSA187.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.04
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (CID 58997856) is (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid is CCOc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccc(C(=O)NCCNS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)n4C3CCCCC3)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is WMMQQMHDIVSJKP-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H51N7O7S/c1-4-62-35-21-22-39-38(28-35)33(29-50-39)27-41(48(58)59)53-47(57)32-20-23-43-40(26-32)52-45(55(43)34-10-6-5-7-11-34)30-16-18-31(19-17-30)46(56)49-24-25-51-63(60,61)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3/h8-9,12-23,26,28-29,34,41,50-51H,4-7,10-11,24-25,27H2,1-3H3,(H,49,56)(H,53,57)(H,58,59)/t41-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 870.04 g/mol, XLogP of 7.44, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58997856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).