benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate

C28H33N3O3 — CID 70053554

IUPACbenzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O3/c29-26(18-10-11-19-30-28(33)34-21-22-12-4-1-5-13-22)27(32)31-20-25(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,29H2,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKeyOWHXNNCUGKSWLH-SANMLTNESA-N
MW459.59 g/mol
LogP4.36
Rot. Bonds12

About benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate (PubChem CID 70053554) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
PubChem CID70053554
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namebenzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O3/c29-26(18-10-11-19-30-28(33)34-21-22-12-4-1-5-13-22)27(32)31-20-25(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,29H2,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKeyOWHXNNCUGKSWLH-SANMLTNESA-N
XLogP4.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
2-amino-N-(2,2-diphenylethyl)-6-formamidohexanamide
CID 145294466
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate (CID 70053554) is benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The InChIKey is OWHXNNCUGKSWLH-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N3O3/c29-26(18-10-11-19-30-28(33)34-21-22-12-4-1-5-13-22)27(32)31-20-25(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,29H2,(H,30,33)(H,31,32)/t26-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 70053554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).