(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide

C25H39FN4O3 — CID 24969005

IUPAC(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NC2CCCC2)CC1=O
InChIInChI=1S/C25H39FN4O3/c1-16-9-10-18(26)12-21(16)30-15-25(3,4)29(14-23(30)32)13-20(27)22(31)11-17(2)24(33)28-19-7-5-6-8-19/h9-10,12,17,19-20,22,31H,5-8,11,13-15,27H2,1-4H3,(H,28,33)/t17-,20+,22+/m1/s1
InChIKeyKTTVTGFRALPTCW-AGHHOFFYSA-N
MW462.61 g/mol
LogP2.33
Rot. Bonds8

About (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide (PubChem CID 24969005) has the molecular formula C25H39FN4O3 and a molecular weight of 462.61 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide
PubChem CID24969005
Molecular FormulaC25H39FN4O3
Molecular Weight462.61 g/mol
Exact Mass462.30
IUPAC Name(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NC2CCCC2)CC1=O
InChIInChI=1S/C25H39FN4O3/c1-16-9-10-18(26)12-21(16)30-15-25(3,4)29(14-23(30)32)13-20(27)22(31)11-17(2)24(33)28-19-7-5-6-8-19/h9-10,12,17,19-20,22,31H,5-8,11,13-15,27H2,1-4H3,(H,28,33)/t17-,20+,22+/m1/s1
InChIKeyKTTVTGFRALPTCW-AGHHOFFYSA-N
XLogP2.33
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide (CID 24969005) is (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NC2CCCC2)CC1=O.
What is the InChIKey of (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide?
The InChIKey is KTTVTGFRALPTCW-AGHHOFFYSA-N. The full InChI is InChI=1S/C25H39FN4O3/c1-16-9-10-18(26)12-21(16)30-15-25(3,4)29(14-23(30)32)13-20(27)22(31)11-17(2)24(33)28-19-7-5-6-8-19/h9-10,12,17,19-20,22,31H,5-8,11,13-15,27H2,1-4H3,(H,28,33)/t17-,20+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide?
(2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide has a molecular weight of 462.61 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-N-cyclopentyl-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 24969005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).