(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

C28H39N5O — CID 11826677

IUPAC(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIInChI=1S/C28H39N5O/c1-21(2)18-26(27(34)31-13-12-29)24-7-5-6-23(19-24)22-8-10-25(11-9-22)33-16-14-32(15-17-33)20-28(3,4)30/h5-11,19,21,26H,13-18,20,30H2,1-4H3,(H,31,34)/t26-/m1/s1
InChIKeyPEXIOKZYTCPDQD-AREMUKBSSA-N
MW461.65 g/mol
LogP3.98
Rot. Bonds9

About (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 11826677) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID11826677
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIInChI=1S/C28H39N5O/c1-21(2)18-26(27(34)31-13-12-29)24-7-5-6-23(19-24)22-8-10-25(11-9-22)33-16-14-32(15-17-33)20-28(3,4)30/h5-11,19,21,26H,13-18,20,30H2,1-4H3,(H,31,34)/t26-/m1/s1
InChIKeyPEXIOKZYTCPDQD-AREMUKBSSA-N
XLogP3.98
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 11826677) is (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1.
What is the InChIKey of (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is PEXIOKZYTCPDQD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39N5O/c1-21(2)18-26(27(34)31-13-12-29)24-7-5-6-23(19-24)22-8-10-25(11-9-22)33-16-14-32(15-17-33)20-28(3,4)30/h5-11,19,21,26H,13-18,20,30H2,1-4H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
(2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 461.65 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 11826677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).