benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate

C39H38N4O5 — CID 44568677

IUPACbenzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate
SMILESO=C[C@H](Cc1ccc(-c2nccc3ccccc23)cc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C39H38N4O5/c44-26-33(25-28-18-20-31(21-19-28)36-34-16-8-7-13-30(34)22-24-40-36)42-38(46)35(43-37(45)32-14-5-2-6-15-32)17-9-10-23-41-39(47)48-27-29-11-3-1-4-12-29/h1-8,11-16,18-22,24,26,33,35H,9-10,17,23,25,27H2,(H,41,47)(H,42,46)(H,43,45)/t33-,35+/m0/s1
InChIKeyJRQADFMFIKRPAM-QWOOXDRHSA-N
MW642.76 g/mol
LogP6.02
Rot. Bonds15

About benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate

benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 44568677) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID44568677
Molecular FormulaC39H38N4O5
Molecular Weight642.76 g/mol
Exact Mass642.28
IUPAC Namebenzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate
SMILESO=C[C@H](Cc1ccc(-c2nccc3ccccc23)cc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C39H38N4O5/c44-26-33(25-28-18-20-31(21-19-28)36-34-16-8-7-13-30(34)22-24-40-36)42-38(46)35(43-37(45)32-14-5-2-6-15-32)17-9-10-23-41-39(47)48-27-29-11-3-1-4-12-29/h1-8,11-16,18-22,24,26,33,35H,9-10,17,23,25,27H2,(H,41,47)(H,42,46)(H,43,45)/t33-,35+/m0/s1
InChIKeyJRQADFMFIKRPAM-QWOOXDRHSA-N
XLogP6.02
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate (CID 44568677) is benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate is O=C[C@H](Cc1ccc(-c2nccc3ccccc23)cc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is JRQADFMFIKRPAM-QWOOXDRHSA-N. The full InChI is InChI=1S/C39H38N4O5/c44-26-33(25-28-18-20-31(21-19-28)36-34-16-8-7-13-30(34)22-24-40-36)42-38(46)35(43-37(45)32-14-5-2-6-15-32)17-9-10-23-41-39(47)48-27-29-11-3-1-4-12-29/h1-8,11-16,18-22,24,26,33,35H,9-10,17,23,25,27H2,(H,41,47)(H,42,46)(H,43,45)/t33-,35+/m0/s1.
What are the key properties of benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 642.76 g/mol, XLogP of 6.02, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-5-benzamido-6-[[(2S)-1-(4-isoquinolin-1-ylphenyl)-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 44568677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).