(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide

C25H37N5O2 — CID 167578272

IUPAC(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide
SMILESC[C@H](NC(=O)[C@H](N)CCCCN1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H37N5O2/c1-18(29-25(32)22(26)7-3-6-16-30-14-4-2-5-15-30)23(31)11-9-19-8-10-21-20(17-19)12-13-28-24(21)27/h8,10,12-13,17-18,22H,2-7,9,11,14-16,26H2,1H3,(H2,27,28)(H,29,32)/t18-,22+/m0/s1
InChIKeyFRXLKTHDWPSLAJ-PGRDOPGGSA-N
MW439.60 g/mol
LogP2.81
Rot. Bonds11

About (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide

(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide (PubChem CID 167578272) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide
PubChem CID167578272
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide
SMILESC[C@H](NC(=O)[C@H](N)CCCCN1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H37N5O2/c1-18(29-25(32)22(26)7-3-6-16-30-14-4-2-5-15-30)23(31)11-9-19-8-10-21-20(17-19)12-13-28-24(21)27/h8,10,12-13,17-18,22H,2-7,9,11,14-16,26H2,1H3,(H2,27,28)(H,29,32)/t18-,22+/m0/s1
InChIKeyFRXLKTHDWPSLAJ-PGRDOPGGSA-N
XLogP2.81
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane
CID 167682903
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
CID 167674352
N-[(2R)-1-[[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 167572833
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
CID 167666402
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane
CID 167545141
(2R)-N-[(2S)-5-(4-aminofuro[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
CID 167549377
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
(2S)-2-amino-N-benzyl-5-piperidin-1-ylpentanamide
CID 66638181
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide (CID 167578272) is (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide is C[C@H](NC(=O)[C@H](N)CCCCN1CCCCC1)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide?
The InChIKey is FRXLKTHDWPSLAJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-18(29-25(32)22(26)7-3-6-16-30-14-4-2-5-15-30)23(31)11-9-19-8-10-21-20(17-19)12-13-28-24(21)27/h8,10,12-13,17-18,22H,2-7,9,11,14-16,26H2,1H3,(H2,27,28)(H,29,32)/t18-,22+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide?
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide has a molecular weight of 439.60 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide is sourced from PubChem (CID 167578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).