(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

C27H44N4O3 — CID 52917481

IUPAC(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@@H](O)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H44N4O3/c1-18(2)15-22(32)26(33)31-25(27(34)30-17-19-13-14-23(28)29-16-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h13-14,16,18,20-22,24-25,32H,3-12,15,17H2,1-2H3,(H2,28,29)(H,30,34)(H,31,33)/t22-,25-/m1/s1
InChIKeyWIYBJHSEJOPCBW-RCZVLFRGSA-N
MW472.67 g/mol
LogP3.95
Rot. Bonds10

About (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (PubChem CID 52917481) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
PubChem CID52917481
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@@H](O)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H44N4O3/c1-18(2)15-22(32)26(33)31-25(27(34)30-17-19-13-14-23(28)29-16-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h13-14,16,18,20-22,24-25,32H,3-12,15,17H2,1-2H3,(H2,28,29)(H,30,34)(H,31,33)/t22-,25-/m1/s1
InChIKeyWIYBJHSEJOPCBW-RCZVLFRGSA-N
XLogP3.95
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (CID 52917481) is (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is CC(C)C[C@@H](O)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The InChIKey is WIYBJHSEJOPCBW-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-18(2)15-22(32)26(33)31-25(27(34)30-17-19-13-14-23(28)29-16-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h13-14,16,18,20-22,24-25,32H,3-12,15,17H2,1-2H3,(H2,28,29)(H,30,34)(H,31,33)/t22-,25-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide has a molecular weight of 472.67 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 52917481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).