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

C43H53N5O9S2 — CID 18635969

IUPACbenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@@](N)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C43H53N5O9S2/c1-32-18-22-37(23-19-32)58(53,54)43(44,26-10-12-28-46-59(55,56)38-24-20-33(2)21-25-38)41(51)48-39(29-34-13-5-3-6-14-34)40(50)47-36(30-49)17-9-11-27-45-42(52)57-31-35-15-7-4-8-16-35/h3-8,13-16,18-25,30,36,39,46H,9-12,17,26-29,31,44H2,1-2H3,(H,45,52)(H,47,50)(H,48,51)/t36-,39-,43-/m0/s1
InChIKeyIBRFOIMKXSRVFP-FOSUGTBTSA-N
MW848.06 g/mol
LogP4.39
Rot. Bonds23

About 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

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 (PubChem CID 18635969) has the molecular formula C43H53N5O9S2 and a molecular weight of 848.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID18635969
Molecular FormulaC43H53N5O9S2
Molecular Weight848.06 g/mol
Exact Mass847.33
IUPAC Namebenzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)NCCCC[C@@](N)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C43H53N5O9S2/c1-32-18-22-37(23-19-32)58(53,54)43(44,26-10-12-28-46-59(55,56)38-24-20-33(2)21-25-38)41(51)48-39(29-34-13-5-3-6-14-34)40(50)47-36(30-49)17-9-11-27-45-42(52)57-31-35-15-7-4-8-16-35/h3-8,13-16,18-25,30,36,39,46H,9-12,17,26-29,31,44H2,1-2H3,(H,45,52)(H,47,50)(H,48,51)/t36-,39-,43-/m0/s1
InChIKeyIBRFOIMKXSRVFP-FOSUGTBTSA-N
XLogP4.39
TPSA219.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.06
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
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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-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 18635969) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)NCCCC[C@@](N)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCCCNC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IBRFOIMKXSRVFP-FOSUGTBTSA-N. The full InChI is InChI=1S/C43H53N5O9S2/c1-32-18-22-37(23-19-32)58(53,54)43(44,26-10-12-28-46-59(55,56)38-24-20-33(2)21-25-38)41(51)48-39(29-34-13-5-3-6-14-34)40(50)47-36(30-49)17-9-11-27-45-42(52)57-31-35-15-7-4-8-16-35/h3-8,13-16,18-25,30,36,39,46H,9-12,17,26-29,31,44H2,1-2H3,(H,45,52)(H,47,50)(H,48,51)/t36-,39-,43-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 848.06 g/mol, XLogP of 4.39, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18635969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).