N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H38N4O2 — CID 71520008

IUPACN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCC3)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-30-15-17-31(18-16-30)24-13-11-22(12-14-24)27(33)29-25(19-21-7-3-2-4-8-21)26(32)20-28-23-9-5-6-10-23/h2-4,7-8,11-14,23,25-26,28,32H,5-6,9-10,15-20H2,1H3,(H,29,33)/t25-,26+/m0/s1
InChIKeyOXDIAHVZTWXTCU-IZZNHLLZSA-N
MW450.63 g/mol
LogP2.67
Rot. Bonds9

About N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 71520008) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID71520008
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCC3)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-30-15-17-31(18-16-30)24-13-11-22(12-14-24)27(33)29-25(19-21-7-3-2-4-8-21)26(32)20-28-23-9-5-6-10-23/h2-4,7-8,11-14,23,25-26,28,32H,5-6,9-10,15-20H2,1H3,(H,29,33)/t25-,26+/m0/s1
InChIKeyOXDIAHVZTWXTCU-IZZNHLLZSA-N
XLogP2.67
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 71520008) is N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCC3)cc2)CC1.
What is the InChIKey of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is OXDIAHVZTWXTCU-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-30-15-17-31(18-16-30)24-13-11-22(12-14-24)27(33)29-25(19-21-7-3-2-4-8-21)26(32)20-28-23-9-5-6-10-23/h2-4,7-8,11-14,23,25-26,28,32H,5-6,9-10,15-20H2,1H3,(H,29,33)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 450.63 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 71520008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).