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

C47H49N7O7S — CID 59123993

IUPAC(2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C47H49N7O7S/c1-53(2)41-16-8-14-37-36(41)13-9-17-43(37)62(59,60)50-25-24-48-44(55)29-61-34-21-18-30(19-22-34)45-51-39-26-31(20-23-42(39)54(45)33-10-4-3-5-11-33)46(56)52-40(47(57)58)27-32-28-49-38-15-7-6-12-35(32)38/h6-9,12-23,26,28,33,40,49-50H,3-5,10-11,24-25,27,29H2,1-2H3,(H,48,55)(H,52,56)(H,57,58)/t40-/m0/s1
InChIKeyIQDKRMUOIWTMMI-FAIXQHPJSA-N
MW856.02 g/mol
LogP6.81
Rot. Bonds16

About (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(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-(1H-indol-3-yl)propanoic acid (PubChem CID 59123993) has the molecular formula C47H49N7O7S and a molecular weight of 856.02 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-(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-(1H-indol-3-yl)propanoic acid
PubChem CID59123993
Molecular FormulaC47H49N7O7S
Molecular Weight856.02 g/mol
Exact Mass855.34
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-(1H-indol-3-yl)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C47H49N7O7S/c1-53(2)41-16-8-14-37-36(41)13-9-17-43(37)62(59,60)50-25-24-48-44(55)29-61-34-21-18-30(19-22-34)45-51-39-26-31(20-23-42(39)54(45)33-10-4-3-5-11-33)46(56)52-40(47(57)58)27-32-28-49-38-15-7-6-12-35(32)38/h6-9,12-23,26,28,33,40,49-50H,3-5,10-11,24-25,27,29H2,1-2H3,(H,48,55)(H,52,56)(H,57,58)/t40-/m0/s1
InChIKeyIQDKRMUOIWTMMI-FAIXQHPJSA-N
XLogP6.81
TPSA187.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.02
LogP ≤ 56.81
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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(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-(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-(1H-indol-3-yl)propanoic acid (CID 59123993) is (2S)-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(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-(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-(1H-indol-3-yl)propanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12.
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-(1H-indol-3-yl)propanoic acid?
The InChIKey is IQDKRMUOIWTMMI-FAIXQHPJSA-N. The full InChI is InChI=1S/C47H49N7O7S/c1-53(2)41-16-8-14-37-36(41)13-9-17-43(37)62(59,60)50-25-24-48-44(55)29-61-34-21-18-30(19-22-34)45-51-39-26-31(20-23-42(39)54(45)33-10-4-3-5-11-33)46(56)52-40(47(57)58)27-32-28-49-38-15-7-6-12-35(32)38/h6-9,12-23,26,28,33,40,49-50H,3-5,10-11,24-25,27,29H2,1-2H3,(H,48,55)(H,52,56)(H,57,58)/t40-/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-(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-(1H-indol-3-yl)propanoic acid has a molecular weight of 856.02 g/mol, XLogP of 6.81, 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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 59123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).