(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide

C30H38N4O2 — CID 167674352

IUPAC(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C30H38N4O2/c1-21(28(35)17-14-23-12-15-26-24(20-23)18-19-32-29(26)31)33-30(36)27(34-25-10-6-3-7-11-25)16-13-22-8-4-2-5-9-22/h2,4-5,8-9,12,15,18-21,25,27,34H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,31,32)(H,33,36)/t21-,27+/m0/s1
InChIKeyNCAKJOOUFOURCH-KDYSTLNUSA-N
MW486.66 g/mol
LogP4.75
Rot. Bonds11

About (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide

(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide (PubChem CID 167674352) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
PubChem CID167674352
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C30H38N4O2/c1-21(28(35)17-14-23-12-15-26-24(20-23)18-19-32-29(26)31)33-30(36)27(34-25-10-6-3-7-11-25)16-13-22-8-4-2-5-9-22/h2,4-5,8-9,12,15,18-21,25,27,34H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,31,32)(H,33,36)/t21-,27+/m0/s1
InChIKeyNCAKJOOUFOURCH-KDYSTLNUSA-N
XLogP4.75
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide?
The IUPAC name of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide (CID 167674352) is (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide is C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide?
The InChIKey is NCAKJOOUFOURCH-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-21(28(35)17-14-23-12-15-26-24(20-23)18-19-32-29(26)31)33-30(36)27(34-25-10-6-3-7-11-25)16-13-22-8-4-2-5-9-22/h2,4-5,8-9,12,15,18-21,25,27,34H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,31,32)(H,33,36)/t21-,27+/m0/s1.
What are the key properties of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide?
(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide has a molecular weight of 486.66 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide is sourced from PubChem (CID 167674352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).