N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide

C31H32N4O3 — CID 167572833

IUPACN-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C31H32N4O3/c1-21(28(36)17-14-23-12-15-26-25(20-23)18-19-33-29(26)32)34-31(38)27(16-13-22-8-4-2-5-9-22)35-30(37)24-10-6-3-7-11-24/h2-12,15,18-21,27H,13-14,16-17H2,1H3,(H2,32,33)(H,34,38)(H,35,37)/t21-,27+/m0/s1
InChIKeyUMGWOJIHYZSBOF-KDYSTLNUSA-N
MW508.62 g/mol
LogP4.25
Rot. Bonds11

About N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide

N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide (PubChem CID 167572833) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide
PubChem CID167572833
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC NameN-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C31H32N4O3/c1-21(28(36)17-14-23-12-15-26-25(20-23)18-19-33-29(26)32)34-31(38)27(16-13-22-8-4-2-5-9-22)35-30(37)24-10-6-3-7-11-24/h2-12,15,18-21,27H,13-14,16-17H2,1H3,(H2,32,33)(H,34,38)(H,35,37)/t21-,27+/m0/s1
InChIKeyUMGWOJIHYZSBOF-KDYSTLNUSA-N
XLogP4.25
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide (CID 167572833) is N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide is C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The InChIKey is UMGWOJIHYZSBOF-KDYSTLNUSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-21(28(36)17-14-23-12-15-26-25(20-23)18-19-33-29(26)32)34-31(38)27(16-13-22-8-4-2-5-9-22)35-30(37)24-10-6-3-7-11-24/h2-12,15,18-21,27H,13-14,16-17H2,1H3,(H2,32,33)(H,34,38)(H,35,37)/t21-,27+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide has a molecular weight of 508.62 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 167572833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).