(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane

C29H47N5O2 — CID 167682903

IUPAC(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane
SMILESC.CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N[C@@H](C)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C28H43N5O2.CH4/c1-20(2)31-25(9-5-8-18-33-16-6-4-7-17-33)28(35)32-21(3)26(34)13-11-22-10-12-24-23(19-22)14-15-30-27(24)29;/h10,12,14-15,19-21,25,31H,4-9,11,13,16-18H2,1-3H3,(H2,29,30)(H,32,35);1H4/t21-,25+;/m0./s1
InChIKeyVUICTTMGZAVZNS-XSHMPXIGSA-N
MW497.73 g/mol
LogP4.48
Rot. Bonds13

About (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane

(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane (PubChem CID 167682903) has the molecular formula C29H47N5O2 and a molecular weight of 497.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane
PubChem CID167682903
Molecular FormulaC29H47N5O2
Molecular Weight497.73 g/mol
Exact Mass497.37
IUPAC Name(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane
SMILESC.CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N[C@@H](C)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C28H43N5O2.CH4/c1-20(2)31-25(9-5-8-18-33-16-6-4-7-17-33)28(35)32-21(3)26(34)13-11-22-10-12-24-23(19-22)14-15-30-27(24)29;/h10,12,14-15,19-21,25,31H,4-9,11,13,16-18H2,1-3H3,(H2,29,30)(H,32,35);1H4/t21-,25+;/m0./s1
InChIKeyVUICTTMGZAVZNS-XSHMPXIGSA-N
XLogP4.48
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.73
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane?
The IUPAC name of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane (CID 167682903) is (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane.
What is the SMILES notation for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane?
The canonical SMILES for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane is C.CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N[C@@H](C)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane?
The InChIKey is VUICTTMGZAVZNS-XSHMPXIGSA-N. The full InChI is InChI=1S/C28H43N5O2.CH4/c1-20(2)31-25(9-5-8-18-33-16-6-4-7-17-33)28(35)32-21(3)26(34)13-11-22-10-12-24-23(19-22)14-15-30-27(24)29;/h10,12,14-15,19-21,25,31H,4-9,11,13,16-18H2,1-3H3,(H2,29,30)(H,32,35);1H4/t21-,25+;/m0./s1.
What are the key properties of (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane?
(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane has a molecular weight of 497.73 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-yl-2-(propan-2-ylamino)hexanamide;methane is sourced from PubChem (CID 167682903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).