benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C37H47N5O8S — CID 18635959

IUPACbenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@](N)(C=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H47N5O8S/c1-28-17-19-32(20-18-28)51(48,49)40-23-11-9-21-37(38,27-44)35(46)42-33(24-29-12-4-2-5-13-29)34(45)41-31(25-43)16-8-10-22-39-36(47)50-26-30-14-6-3-7-15-30/h2-7,12-15,17-20,25,27,31,33,40H,8-11,16,21-24,26,38H2,1H3,(H,39,47)(H,41,45)(H,42,46)/t31-,33-,37-/m0/s1
InChIKeyPWMDCJDMLCFLHI-RKYZPUHBSA-N
MW721.88 g/mol
LogP2.85
Rot. Bonds22

About benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 18635959) has the molecular formula C37H47N5O8S and a molecular weight of 721.88 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID18635959
Molecular FormulaC37H47N5O8S
Molecular Weight721.88 g/mol
Exact Mass721.31
IUPAC Namebenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@](N)(C=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H47N5O8S/c1-28-17-19-32(20-18-28)51(48,49)40-23-11-9-21-37(38,27-44)35(46)42-33(24-29-12-4-2-5-13-29)34(45)41-31(25-43)16-8-10-22-39-36(47)50-26-30-14-6-3-7-15-30/h2-7,12-15,17-20,25,27,31,33,40H,8-11,16,21-24,26,38H2,1H3,(H,39,47)(H,41,45)(H,42,46)/t31-,33-,37-/m0/s1
InChIKeyPWMDCJDMLCFLHI-RKYZPUHBSA-N
XLogP2.85
TPSA202.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.88
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 18635969
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
benzyl N-[3-[(4-chlorophenyl)sulfonylamino]propyl]carbamate
CID 172676297
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 73293367
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 18635959) is benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is Cc1ccc(S(=O)(=O)NCCCC[C@](N)(C=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is PWMDCJDMLCFLHI-RKYZPUHBSA-N. The full InChI is InChI=1S/C37H47N5O8S/c1-28-17-19-32(20-18-28)51(48,49)40-23-11-9-21-37(38,27-44)35(46)42-33(24-29-12-4-2-5-13-29)34(45)41-31(25-43)16-8-10-22-39-36(47)50-26-30-14-6-3-7-15-30/h2-7,12-15,17-20,25,27,31,33,40H,8-11,16,21-24,26,38H2,1H3,(H,39,47)(H,41,45)(H,42,46)/t31-,33-,37-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 721.88 g/mol, XLogP of 2.85, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 18635959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).