methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate

C32H38N4O9S — CID 59280306

IUPACmethyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
SMILESCC[C@@H](CCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O9S/c1-4-24(16-11-17-27(31(38)44-2)35-46(42,43)26-20-18-25(19-21-26)36(40)41)33-30(37)29(34-32(39)45-3)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,18-21,24,27-29,35H,4,11,16-17H2,1-3H3,(H,33,37)(H,34,39)/t24-,27-,29-/m0/s1
InChIKeyNIGJIWYFPCJAFV-KMDNEMHUSA-N
MW654.74 g/mol
LogP4.04
Rot. Bonds16

About methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate

methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate (PubChem CID 59280306) has the molecular formula C32H38N4O9S and a molecular weight of 654.74 g/mol. Its IUPAC name is methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
PubChem CID59280306
Molecular FormulaC32H38N4O9S
Molecular Weight654.74 g/mol
Exact Mass654.24
IUPAC Namemethyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
SMILESCC[C@@H](CCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O9S/c1-4-24(16-11-17-27(31(38)44-2)35-46(42,43)26-20-18-25(19-21-26)36(40)41)33-30(37)29(34-32(39)45-3)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,18-21,24,27-29,35H,4,11,16-17H2,1-3H3,(H,33,37)(H,34,39)/t24-,27-,29-/m0/s1
InChIKeyNIGJIWYFPCJAFV-KMDNEMHUSA-N
XLogP4.04
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.74
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
CID 70267291
methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate
CID 140548493
methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
CID 70903468
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
CID 155717775
methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 143782420
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid
CID 68718260
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate?
The IUPAC name of methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate (CID 59280306) is methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate.
What is the SMILES notation for methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate?
The canonical SMILES for methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate is CC[C@@H](CCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate?
The InChIKey is NIGJIWYFPCJAFV-KMDNEMHUSA-N. The full InChI is InChI=1S/C32H38N4O9S/c1-4-24(16-11-17-27(31(38)44-2)35-46(42,43)26-20-18-25(19-21-26)36(40)41)33-30(37)29(34-32(39)45-3)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,18-21,24,27-29,35H,4,11,16-17H2,1-3H3,(H,33,37)(H,34,39)/t24-,27-,29-/m0/s1.
What are the key properties of methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate?
methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate has a molecular weight of 654.74 g/mol, XLogP of 4.04, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate is sourced from PubChem (CID 59280306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).