benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate

C38H51N5O8S — CID 54291160

IUPACbenzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate
SMILESCC(=O)N([C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OCc1ccccc1)[C@H](CO)CCCCN)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H51N5O8S/c1-28-19-21-33(22-20-28)52(49,50)43(29(2)45)35(18-10-12-24-40)36(46)41-34(25-30-13-5-3-6-14-30)37(47)42(32(26-44)17-9-11-23-39)38(48)51-27-31-15-7-4-8-16-31/h3-8,13-16,19-22,32,34-35,44H,9-12,17-18,23-27,39-40H2,1-2H3,(H,41,46)/t32-,34-,35+/m0/s1
InChIKeyRXPKWRYHNRHGMX-SEFMXRCBSA-N
MW737.92 g/mol
LogP3.41
Rot. Bonds20

About benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate

benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate (PubChem CID 54291160) has the molecular formula C38H51N5O8S and a molecular weight of 737.92 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate
PubChem CID54291160
Molecular FormulaC38H51N5O8S
Molecular Weight737.92 g/mol
Exact Mass737.35
IUPAC Namebenzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate
SMILESCC(=O)N([C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OCc1ccccc1)[C@H](CO)CCCCN)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H51N5O8S/c1-28-19-21-33(22-20-28)52(49,50)43(29(2)45)35(18-10-12-24-40)36(46)41-34(25-30-13-5-3-6-14-30)37(47)42(32(26-44)17-9-11-23-39)38(48)51-27-31-15-7-4-8-16-31/h3-8,13-16,19-22,32,34-35,44H,9-12,17-18,23-27,39-40H2,1-2H3,(H,41,46)/t32-,34-,35+/m0/s1
InChIKeyRXPKWRYHNRHGMX-SEFMXRCBSA-N
XLogP3.41
TPSA202.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.92
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 70432620
benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 88596469
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
CID 162807181
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
CID 23385671

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate (CID 54291160) is benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate is CC(=O)N([C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)OCc1ccccc1)[C@H](CO)CCCCN)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate?
The InChIKey is RXPKWRYHNRHGMX-SEFMXRCBSA-N. The full InChI is InChI=1S/C38H51N5O8S/c1-28-19-21-33(22-20-28)52(49,50)43(29(2)45)35(18-10-12-24-40)36(46)41-34(25-30-13-5-3-6-14-30)37(47)42(32(26-44)17-9-11-23-39)38(48)51-27-31-15-7-4-8-16-31/h3-8,13-16,19-22,32,34-35,44H,9-12,17-18,23-27,39-40H2,1-2H3,(H,41,46)/t32-,34-,35+/m0/s1.
What are the key properties of benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate?
benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate has a molecular weight of 737.92 g/mol, XLogP of 3.41, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 54291160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).