benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C37H41N3O7S2 — CID 73293366

IUPACbenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H41N3O7S2/c1-29-20-22-34(23-21-29)49(45,46)38-25-12-11-17-32(24-26-48(43,44)33-18-9-4-10-19-33)39-36(41)35(27-30-13-5-2-6-14-30)40-37(42)47-28-31-15-7-3-8-16-31/h2-10,13-16,18-24,26,32,35,38H,11-12,17,25,27-28H2,1H3,(H,39,41)(H,40,42)/b26-24+/t32-,35-/m0/s1
InChIKeyOWATVRHPJJLNBE-FASUPTKCSA-N
MW703.88 g/mol
LogP5.45
Rot. Bonds17

About benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 73293366) has the molecular formula C37H41N3O7S2 and a molecular weight of 703.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID73293366
Molecular FormulaC37H41N3O7S2
Molecular Weight703.88 g/mol
Exact Mass703.24
IUPAC Namebenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H41N3O7S2/c1-29-20-22-34(23-21-29)49(45,46)38-25-12-11-17-32(24-26-48(43,44)33-18-9-4-10-19-33)39-36(41)35(27-30-13-5-2-6-14-30)40-37(42)47-28-31-15-7-3-8-16-31/h2-10,13-16,18-24,26,32,35,38H,11-12,17,25,27-28H2,1H3,(H,39,41)(H,40,42)/b26-24+/t32-,35-/m0/s1
InChIKeyOWATVRHPJJLNBE-FASUPTKCSA-N
XLogP5.45
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(S)-1-((2S,3R)-2-Benzenesulfonyl-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10346121
[(S)-1-((3R,4S)-2-Oxo-4-phenylsulfanyl-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10457653
Cbz-Ile-Phe-Ala-LeuVSMe
CID 11534772
Cbz-Ile-hPhe-Ala-LeuVSMe
CID 11714476
{1-[1-Benzyl-2-oxo-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11071803
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 137647008
benzyl N-[(2S)-1-oxo-3-phenylsulfanyl-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]carbamate
CID 168282671
benzyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168289684
benzyl N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-1-formyl-3-methylsulfinyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 516014
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247278
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247287
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-phenylsulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478275

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 73293366) is benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(S(=O)(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OWATVRHPJJLNBE-FASUPTKCSA-N. The full InChI is InChI=1S/C37H41N3O7S2/c1-29-20-22-34(23-21-29)49(45,46)38-25-12-11-17-32(24-26-48(43,44)33-18-9-4-10-19-33)39-36(41)35(27-30-13-5-2-6-14-30)40-37(42)47-28-31-15-7-3-8-16-31/h2-10,13-16,18-24,26,32,35,38H,11-12,17,25,27-28H2,1H3,(H,39,41)(H,40,42)/b26-24+/t32-,35-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 703.88 g/mol, XLogP of 5.45, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(4-methylphenyl)sulfonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 73293366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).