(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide

C26H43FN4O3 — CID 66645550

IUPAC(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
SMILESCc1cc(F)ccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C)CC1=O
InChIInChI=1S/C26H43FN4O3/c1-16(2)12-29-25(34)20(17(3)4)11-23(32)21(28)13-30-14-24(33)31(15-26(30,6)7)22-9-8-19(27)10-18(22)5/h8-10,16-17,20-21,23,32H,11-15,28H2,1-7H3,(H,29,34)/t20?,21-,23-/m0/s1
InChIKeyUVZAFXMYSXXCRK-ZXNYFWILSA-N
MW478.65 g/mol
LogP2.68
Rot. Bonds10

About (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide (PubChem CID 66645550) has the molecular formula C26H43FN4O3 and a molecular weight of 478.65 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
PubChem CID66645550
Molecular FormulaC26H43FN4O3
Molecular Weight478.65 g/mol
Exact Mass478.33
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
SMILESCc1cc(F)ccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C)CC1=O
InChIInChI=1S/C26H43FN4O3/c1-16(2)12-29-25(34)20(17(3)4)11-23(32)21(28)13-30-14-24(33)31(15-26(30,6)7)22-9-8-19(27)10-18(22)5/h8-10,16-17,20-21,23,32H,11-15,28H2,1-7H3,(H,29,34)/t20?,21-,23-/m0/s1
InChIKeyUVZAFXMYSXXCRK-ZXNYFWILSA-N
XLogP2.68
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
CID 9871731
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxo-9-(1,2,3,4-tetrahydroquinolin-1-yl)nonanamide
CID 23647855
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645471
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645607
(2S,4S,5S)-5-Amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-isopropylhexanoic acid (2-carbamoyl-2-methylpropyl)amide fumarate
CID 66645755
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70690432
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70692590
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70694643
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70696676
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70696677
3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid
CID 71659994
(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
CID 73353462

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide (CID 66645550) is (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide is Cc1cc(F)ccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C)CC1=O.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide?
The InChIKey is UVZAFXMYSXXCRK-ZXNYFWILSA-N. The full InChI is InChI=1S/C26H43FN4O3/c1-16(2)12-29-25(34)20(17(3)4)11-23(32)21(28)13-30-14-24(33)31(15-26(30,6)7)22-9-8-19(27)10-18(22)5/h8-10,16-17,20-21,23,32H,11-15,28H2,1-7H3,(H,29,34)/t20?,21-,23-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide has a molecular weight of 478.65 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[4-(4-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 66645550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).