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

C27H35ClF2N4O3 — CID 71660109

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H35ClF2N4O3/c1-16(2)18(26(37)32-22-10-9-17(29)11-20(22)30)12-24(35)21(31)13-33-14-25(36)34(15-27(33,3)4)23-8-6-5-7-19(23)28/h5-11,16,18,21,24,35H,12-15,31H2,1-4H3,(H,32,37)/t18-,21-,24-/m0/s1
InChIKeyJBHCRIUYMONBCX-XZOYJPPVSA-N
MW537.05 g/mol
LogP4.03
Rot. Bonds9

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

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 71660109) has the molecular formula C27H35ClF2N4O3 and a molecular weight of 537.05 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID71660109
Molecular FormulaC27H35ClF2N4O3
Molecular Weight537.05 g/mol
Exact Mass536.24
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H35ClF2N4O3/c1-16(2)18(26(37)32-22-10-9-17(29)11-20(22)30)12-24(35)21(31)13-33-14-25(36)34(15-27(33,3)4)23-8-6-5-7-19(23)28/h5-11,16,18,21,24,35H,12-15,31H2,1-4H3,(H,32,37)/t18-,21-,24-/m0/s1
InChIKeyJBHCRIUYMONBCX-XZOYJPPVSA-N
XLogP4.03
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.05
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645814
(2S,4S,5S)-5-amino-6-[4-(2,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645714
(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;but-2-enedioic acid
CID 66645980
(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
CID 66645608
(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69008414
(2R,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide
CID 66645744
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)hexanamide;(E)-but-2-enedioic acid
CID 73352002
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444961
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one
CID 67278543
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444967

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide (CID 71660109) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide is CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is JBHCRIUYMONBCX-XZOYJPPVSA-N. The full InChI is InChI=1S/C27H35ClF2N4O3/c1-16(2)18(26(37)32-22-10-9-17(29)11-20(22)30)12-24(35)21(31)13-33-14-25(36)34(15-27(33,3)4)23-8-6-5-7-19(23)28/h5-11,16,18,21,24,35H,12-15,31H2,1-4H3,(H,32,37)/t18-,21-,24-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 537.05 g/mol, XLogP of 4.03, 9 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-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 71660109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).