(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride

C33H47ClN4O4S — CID 159561573

IUPAC(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
SMILESCN[C@H](C(=O)NC(C)(C)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C33H46N4O4S.ClH/c1-24(2)37(42(40,41)29-20-18-27(34)19-21-29)28(23-38)17-12-22-33(3,4)36-32(39)31(35-5)30(25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h6-11,13-16,18-21,24,28,30-31,35,38H,12,17,22-23,34H2,1-5H3,(H,36,39);1H/t28-,31-;/m0./s1
InChIKeyNVGPZNWXJDWAFL-PYSDPKQUSA-N
MW631.28 g/mol
LogP4.94
Rot. Bonds15

About (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride

(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride (PubChem CID 159561573) has the molecular formula C33H47ClN4O4S and a molecular weight of 631.28 g/mol. Its IUPAC name is (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
PubChem CID159561573
Molecular FormulaC33H47ClN4O4S
Molecular Weight631.28 g/mol
Exact Mass630.30
IUPAC Name(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
SMILESCN[C@H](C(=O)NC(C)(C)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C33H46N4O4S.ClH/c1-24(2)37(42(40,41)29-20-18-27(34)19-21-29)28(23-38)17-12-22-33(3,4)36-32(39)31(35-5)30(25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h6-11,13-16,18-21,24,28,30-31,35,38H,12,17,22-23,34H2,1-5H3,(H,36,39);1H/t28-,31-;/m0./s1
InChIKeyNVGPZNWXJDWAFL-PYSDPKQUSA-N
XLogP4.94
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.28
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
CID 68716119
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate
CID 68718466
methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate
CID 74434678
(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
CID 59280416
methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71590722
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 514014
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 18009054
tert-butyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 15958360
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 143782434
(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
CID 158332080

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The IUPAC name of (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride (CID 159561573) is (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride is CN[C@H](C(=O)NC(C)(C)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The InChIKey is NVGPZNWXJDWAFL-PYSDPKQUSA-N. The full InChI is InChI=1S/C33H46N4O4S.ClH/c1-24(2)37(42(40,41)29-20-18-27(34)19-21-29)28(23-38)17-12-22-33(3,4)36-32(39)31(35-5)30(25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h6-11,13-16,18-21,24,28,30-31,35,38H,12,17,22-23,34H2,1-5H3,(H,36,39);1H/t28-,31-;/m0./s1.
What are the key properties of (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride has a molecular weight of 631.28 g/mol, XLogP of 4.94, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride is sourced from PubChem (CID 159561573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).