benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate

C35H45N3O8S — CID 70002045

IUPACbenzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate
SMILESCCC(C)[C@@H](CS(=O)(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)COc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H45N3O8S/c1-3-27(2)32(37-35(41)46-24-29-17-9-5-10-18-29)26-47(42,43)38-31(33(39)25-44-30-19-11-6-12-20-30)21-13-14-22-36-34(40)45-23-28-15-7-4-8-16-28/h4-12,15-20,27,31-32,38H,3,13-14,21-26H2,1-2H3,(H,36,40)(H,37,41)/t27?,31?,32-/m1/s1
InChIKeyWQVMLZZHGGPBOB-TYEMOSCHSA-N
MW667.83 g/mol
LogP5.36
Rot. Bonds20

About benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate (PubChem CID 70002045) has the molecular formula C35H45N3O8S and a molecular weight of 667.83 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate
PubChem CID70002045
Molecular FormulaC35H45N3O8S
Molecular Weight667.83 g/mol
Exact Mass667.29
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate
SMILESCCC(C)[C@@H](CS(=O)(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)COc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H45N3O8S/c1-3-27(2)32(37-35(41)46-24-29-17-9-5-10-18-29)26-47(42,43)38-31(33(39)25-44-30-19-11-6-12-20-30)21-13-14-22-36-34(40)45-23-28-15-7-4-8-16-28/h4-12,15-20,27,31-32,38H,3,13-14,21-26H2,1-2H3,(H,36,40)(H,37,41)/t27?,31?,32-/m1/s1
InChIKeyWQVMLZZHGGPBOB-TYEMOSCHSA-N
XLogP5.36
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate (CID 70002045) is benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate is CCC(C)[C@@H](CS(=O)(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)COc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate?
The InChIKey is WQVMLZZHGGPBOB-TYEMOSCHSA-N. The full InChI is InChI=1S/C35H45N3O8S/c1-3-27(2)32(37-35(41)46-24-29-17-9-5-10-18-29)26-47(42,43)38-31(33(39)25-44-30-19-11-6-12-20-30)21-13-14-22-36-34(40)45-23-28-15-7-4-8-16-28/h4-12,15-20,27,31-32,38H,3,13-14,21-26H2,1-2H3,(H,36,40)(H,37,41)/t27?,31?,32-/m1/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate has a molecular weight of 667.83 g/mol, XLogP of 5.36, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate is sourced from PubChem (CID 70002045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).