benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate

C35H48N4O7S — CID 143782454

IUPACbenzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate
SMILESCCOC(=O)[C@H](CCC[C@H](C)NC(=O)CNC(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H36N4O7S.C13H12/c1-6-33-21(28)19(9-7-8-16(4)25-20(27)14-24-22(29)32-5)26(15(2)3)34(30,31)18-12-10-17(23)11-13-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h10-13,15-16,19H,6-9,14,23H2,1-5H3,(H,24,29)(H,25,27);1-10H,11H2/t16-,19-;/m0./s1
InChIKeyLNICLIKPMLIWAB-QSVLQNJRSA-N
MW668.86 g/mol
LogP4.91
Rot. Bonds15

About benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate

benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate (PubChem CID 143782454) has the molecular formula C35H48N4O7S and a molecular weight of 668.86 g/mol. Its IUPAC name is benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate.

Molecular Properties

Compound Namebenzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate
PubChem CID143782454
Molecular FormulaC35H48N4O7S
Molecular Weight668.86 g/mol
Exact Mass668.32
IUPAC Namebenzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate
SMILESCCOC(=O)[C@H](CCC[C@H](C)NC(=O)CNC(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H36N4O7S.C13H12/c1-6-33-21(28)19(9-7-8-16(4)25-20(27)14-24-22(29)32-5)26(15(2)3)34(30,31)18-12-10-17(23)11-13-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h10-13,15-16,19H,6-9,14,23H2,1-5H3,(H,24,29)(H,25,27);1-10H,11H2/t16-,19-;/m0./s1
InChIKeyLNICLIKPMLIWAB-QSVLQNJRSA-N
XLogP4.91
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.86
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate
CID 70271505
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)-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
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate
CID 142734002
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
butane;ethane;methoxymethyl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142066892
N-[(2R)-6-methylheptan-2-yl]-2-phenylacetamide
CID 2423706
4-amino-N-benzyl-N-(2-methoxyphenyl)benzenesulfonamide
CID 100591343
2-(4-aminophenyl)-N-(6-methylheptan-2-yl)acetamide;hydrochloride
CID 119673337
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10122589

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate?
The IUPAC name of benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate (CID 143782454) is benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate.
What is the SMILES notation for benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate?
The canonical SMILES for benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate is CCOC(=O)[C@H](CCC[C@H](C)NC(=O)CNC(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate?
The InChIKey is LNICLIKPMLIWAB-QSVLQNJRSA-N. The full InChI is InChI=1S/C22H36N4O7S.C13H12/c1-6-33-21(28)19(9-7-8-16(4)25-20(27)14-24-22(29)32-5)26(15(2)3)34(30,31)18-12-10-17(23)11-13-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h10-13,15-16,19H,6-9,14,23H2,1-5H3,(H,24,29)(H,25,27);1-10H,11H2/t16-,19-;/m0./s1.
What are the key properties of benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate?
benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate has a molecular weight of 668.86 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate is sourced from PubChem (CID 143782454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).