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

C49H53N7O8S — CID 58997855

IUPAC(2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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(OCC(=O)NCCNS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C49H53N7O8S/c1-4-63-36-21-22-40-39(28-36)33(29-51-40)27-42(49(59)60)54-48(58)32-18-23-44-41(26-32)53-47(56(44)34-10-6-5-7-11-34)31-16-19-35(20-17-31)64-30-46(57)50-24-25-52-65(61,62)45-15-9-12-37-38(45)13-8-14-43(37)55(2)3/h8-9,12-23,26,28-29,34,42,51-52H,4-7,10-11,24-25,27,30H2,1-3H3,(H,50,57)(H,54,58)(H,59,60)/t42-/m0/s1
InChIKeyMCELCEXLSIWZPK-WBCKFURZSA-N
MW900.07 g/mol
LogP7.21
Rot. Bonds18

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

(2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 58997855) has the molecular formula C49H53N7O8S and a molecular weight of 900.07 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
PubChem CID58997855
Molecular FormulaC49H53N7O8S
Molecular Weight900.07 g/mol
Exact Mass899.37
IUPAC Name(2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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(OCC(=O)NCCNS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)n4C3CCCCC3)C(=O)O)c2c1
InChIInChI=1S/C49H53N7O8S/c1-4-63-36-21-22-40-39(28-36)33(29-51-40)27-42(49(59)60)54-48(58)32-18-23-44-41(26-32)53-47(56(44)34-10-6-5-7-11-34)31-16-19-35(20-17-31)64-30-46(57)50-24-25-52-65(61,62)45-15-9-12-37-38(45)13-8-14-43(37)55(2)3/h8-9,12-23,26,28-29,34,42,51-52H,4-7,10-11,24-25,27,30H2,1-3H3,(H,50,57)(H,54,58)(H,59,60)/t42-/m0/s1
InChIKeyMCELCEXLSIWZPK-WBCKFURZSA-N
XLogP7.21
TPSA196.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.07
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (CID 58997855) is (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]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(OCC(=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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is MCELCEXLSIWZPK-WBCKFURZSA-N. The full InChI is InChI=1S/C49H53N7O8S/c1-4-63-36-21-22-40-39(28-36)33(29-51-40)27-42(49(59)60)54-48(58)32-18-23-44-41(26-32)53-47(56(44)34-10-6-5-7-11-34)31-16-19-35(20-17-31)64-30-46(57)50-24-25-52-65(61,62)45-15-9-12-37-38(45)13-8-14-43(37)55(2)3/h8-9,12-23,26,28-29,34,42,51-52H,4-7,10-11,24-25,27,30H2,1-3H3,(H,50,57)(H,54,58)(H,59,60)/t42-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 900.07 g/mol, XLogP of 7.21, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-ethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58997855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).