benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H33ClN4O4 — CID 71615680

IUPACbenzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H33ClN4O4/c30-24-10-6-9-23(18-24)22-14-12-20(13-15-22)17-26(28(36)33-25(27(32)35)11-4-5-16-31)34-29(37)38-19-21-7-2-1-3-8-21/h1-3,6-10,12-15,18,25-26H,4-5,11,16-17,19,31H2,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyAPBQDXVAHFRLOH-UIOOFZCWSA-N
MW537.06 g/mol
LogP3.94
Rot. Bonds13

About benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71615680) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID71615680
Molecular FormulaC29H33ClN4O4
Molecular Weight537.06 g/mol
Exact Mass536.22
IUPAC Namebenzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H33ClN4O4/c30-24-10-6-9-23(18-24)22-14-12-20(13-15-22)17-26(28(36)33-25(27(32)35)11-4-5-16-31)34-29(37)38-19-21-7-2-1-3-8-21/h1-3,6-10,12-15,18,25-26H,4-5,11,16-17,19,31H2,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyAPBQDXVAHFRLOH-UIOOFZCWSA-N
XLogP3.94
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 71615680) is benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is APBQDXVAHFRLOH-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c30-24-10-6-9-23(18-24)22-14-12-20(13-15-22)17-26(28(36)33-25(27(32)35)11-4-5-16-31)34-29(37)38-19-21-7-2-1-3-8-21/h1-3,6-10,12-15,18,25-26H,4-5,11,16-17,19,31H2,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 537.06 g/mol, XLogP of 3.94, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71615680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).