benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C29H42N6O5 — CID 73348858

IUPACbenzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H42N6O5/c30-17-9-7-15-23(26(32)36)33-28(38)25(19-21-11-3-1-4-12-21)34-27(37)24(16-8-10-18-31)35-29(39)40-20-22-13-5-2-6-14-22/h1-6,11-14,23-25H,7-10,15-20,30-31H2,(H2,32,36)(H,33,38)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyLQJPWGKMZYVFGZ-SDHOMARFSA-N
MW554.69 g/mol
LogP1.24
Rot. Bonds18

About benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 73348858) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID73348858
Molecular FormulaC29H42N6O5
Molecular Weight554.69 g/mol
Exact Mass554.32
IUPAC Namebenzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H42N6O5/c30-17-9-7-15-23(26(32)36)33-28(38)25(19-21-11-3-1-4-12-21)34-27(37)24(16-8-10-18-31)35-29(39)40-20-22-13-5-2-6-14-22/h1-6,11-14,23-25H,7-10,15-20,30-31H2,(H2,32,36)(H,33,38)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyLQJPWGKMZYVFGZ-SDHOMARFSA-N
XLogP1.24
TPSA191.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

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N2-((Phenylmethoxy)carbonyl)-L-asparaginyl-(alphaS,betaS)-beta-amino-alpha-hydroxybenzenebutanoyl-N-(1,1-dimethylethyl)-L-prolinamide
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AK 295
CID 183798
Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 73348858) is benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is LQJPWGKMZYVFGZ-SDHOMARFSA-N. The full InChI is InChI=1S/C29H42N6O5/c30-17-9-7-15-23(26(32)36)33-28(38)25(19-21-11-3-1-4-12-21)34-27(37)24(16-8-10-18-31)35-29(39)40-20-22-13-5-2-6-14-22/h1-6,11-14,23-25H,7-10,15-20,30-31H2,(H2,32,36)(H,33,38)(H,34,37)(H,35,39)/t23-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 1.24, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 73348858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).