benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C33H41N3O5 — CID 127031903

IUPACbenzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41N3O5/c1-33(2,3)41-31(38)34-22-14-13-21-29(36-32(39)40-24-25-15-7-4-8-16-25)30(37)35-23-28(26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,34,38)(H,35,37)(H,36,39)/t29-/m0/s1
InChIKeyTUYXRMCRLXNXCS-LJAQVGFWSA-N
MW559.71 g/mol
LogP5.92
Rot. Bonds13

About benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 127031903) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID127031903
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Namebenzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41N3O5/c1-33(2,3)41-31(38)34-22-14-13-21-29(36-32(39)40-24-25-15-7-4-8-16-25)30(37)35-23-28(26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,34,38)(H,35,37)(H,36,39)/t29-/m0/s1
InChIKeyTUYXRMCRLXNXCS-LJAQVGFWSA-N
XLogP5.92
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 127031903) is benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is TUYXRMCRLXNXCS-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-33(2,3)41-31(38)34-22-14-13-21-29(36-32(39)40-24-25-15-7-4-8-16-25)30(37)35-23-28(26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,28-29H,13-14,21-24H2,1-3H3,(H,34,38)(H,35,37)(H,36,39)/t29-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 127031903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).