[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate

C37H51N5O7S — CID 66790601

IUPAC[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate
SMILESCOC(=O)NC(C(=O)NCCCC[C@@H](COC(=O)CN(C)C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H51N5O7S/c1-27(2)24-42(50(46,47)32-21-19-30(38)20-22-32)31(26-49-33(43)25-41(3)4)18-12-13-23-39-36(44)35(40-37(45)48-5)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,27,31,34-35H,12-13,18,23-26,38H2,1-5H3,(H,39,44)(H,40,45)/t31-,35?/m0/s1
InChIKeyRSUUGAYWTWJFRR-MWGAKABSSA-N
MW709.91 g/mol
LogP4.23
Rot. Bonds19

About [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate

[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate (PubChem CID 66790601) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate
PubChem CID66790601
Molecular FormulaC37H51N5O7S
Molecular Weight709.91 g/mol
Exact Mass709.35
IUPAC Name[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate
SMILESCOC(=O)NC(C(=O)NCCCC[C@@H](COC(=O)CN(C)C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H51N5O7S/c1-27(2)24-42(50(46,47)32-21-19-30(38)20-22-32)31(26-49-33(43)25-41(3)4)18-12-13-23-39-36(44)35(40-37(45)48-5)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,27,31,34-35H,12-13,18,23-26,38H2,1-5H3,(H,39,44)(H,40,45)/t31-,35?/m0/s1
InChIKeyRSUUGAYWTWJFRR-MWGAKABSSA-N
XLogP4.23
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.91
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate?
The IUPAC name of [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate (CID 66790601) is [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate is COC(=O)NC(C(=O)NCCCC[C@@H](COC(=O)CN(C)C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate?
The InChIKey is RSUUGAYWTWJFRR-MWGAKABSSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-27(2)24-42(50(46,47)32-21-19-30(38)20-22-32)31(26-49-33(43)25-41(3)4)18-12-13-23-39-36(44)35(40-37(45)48-5)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,27,31,34-35H,12-13,18,23-26,38H2,1-5H3,(H,39,44)(H,40,45)/t31-,35?/m0/s1.
What are the key properties of [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate?
[(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate has a molecular weight of 709.91 g/mol, XLogP of 4.23, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 66790601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).