benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H51N3O7S — CID 10349709

IUPACbenzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C38H51N3O7S/c1-29(2)24-36(39-38(44)48-28-32-16-8-5-9-17-32)37(43)40(23-22-30-12-6-4-7-13-30)26-33(42)27-41(25-31-14-10-11-15-31)49(45,46)35-20-18-34(47-3)19-21-35/h4-9,12-13,16-21,29,31,33,36,42H,10-11,14-15,22-28H2,1-3H3,(H,39,44)/t33-,36-/m0/s1
InChIKeyNXAIUUVZHHWGKN-JUKUECOXSA-N
MW693.91 g/mol
LogP5.65
Rot. Bonds18

About benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10349709) has the molecular formula C38H51N3O7S and a molecular weight of 693.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10349709
Molecular FormulaC38H51N3O7S
Molecular Weight693.91 g/mol
Exact Mass693.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C38H51N3O7S/c1-29(2)24-36(39-38(44)48-28-32-16-8-5-9-17-32)37(43)40(23-22-30-12-6-4-7-13-30)26-33(42)27-41(25-31-14-10-11-15-31)49(45,46)35-20-18-34(47-3)19-21-35/h4-9,12-13,16-21,29,31,33,36,42H,10-11,14-15,22-28H2,1-3H3,(H,39,44)/t33-,36-/m0/s1
InChIKeyNXAIUUVZHHWGKN-JUKUECOXSA-N
XLogP5.65
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 134877448
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 142872215
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 14581813
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10349709) is benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NXAIUUVZHHWGKN-JUKUECOXSA-N. The full InChI is InChI=1S/C38H51N3O7S/c1-29(2)24-36(39-38(44)48-28-32-16-8-5-9-17-32)37(43)40(23-22-30-12-6-4-7-13-30)26-33(42)27-41(25-31-14-10-11-15-31)49(45,46)35-20-18-34(47-3)19-21-35/h4-9,12-13,16-21,29,31,33,36,42H,10-11,14-15,22-28H2,1-3H3,(H,39,44)/t33-,36-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 693.91 g/mol, XLogP of 5.65, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10349709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).