(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide

C24H38ClFN4O3 — CID 71659968

IUPAC(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
SMILESCC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C
InChIInChI=1S/C24H38ClFN4O3/c1-15(2)11-28-22(33)23(3,4)10-20(31)18(27)12-29-13-21(32)30(14-24(29,5)6)19-9-16(26)7-8-17(19)25/h7-9,15,18,20,31H,10-14,27H2,1-6H3,(H,28,33)/t18-,20-/m0/s1
InChIKeyMNPZPSAKVWLMFE-ICSRJNTNSA-N
MW485.04 g/mol
LogP2.78
Rot. Bonds9

About (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide

(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide (PubChem CID 71659968) has the molecular formula C24H38ClFN4O3 and a molecular weight of 485.04 g/mol. Its IUPAC name is (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide.

Molecular Properties

Compound Name(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
PubChem CID71659968
Molecular FormulaC24H38ClFN4O3
Molecular Weight485.04 g/mol
Exact Mass484.26
IUPAC Name(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
SMILESCC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C
InChIInChI=1S/C24H38ClFN4O3/c1-15(2)11-28-22(33)23(3,4)10-20(31)18(27)12-29-13-21(32)30(14-24(29,5)6)19-9-16(26)7-8-17(19)25/h7-9,15,18,20,31H,10-14,27H2,1-6H3,(H,28,33)/t18-,20-/m0/s1
InChIKeyMNPZPSAKVWLMFE-ICSRJNTNSA-N
XLogP2.78
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.04
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(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
(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
5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide
CID 174576374
(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
5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 174576383
4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
CID 66645727
(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
(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,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69008414
(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid
CID 69013437

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide?
The IUPAC name of (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide (CID 71659968) is (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide.
What is the SMILES notation for (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide?
The canonical SMILES for (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide is CC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C.
What is the InChIKey of (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide?
The InChIKey is MNPZPSAKVWLMFE-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H38ClFN4O3/c1-15(2)11-28-22(33)23(3,4)10-20(31)18(27)12-29-13-21(32)30(14-24(29,5)6)19-9-16(26)7-8-17(19)25/h7-9,15,18,20,31H,10-14,27H2,1-6H3,(H,28,33)/t18-,20-/m0/s1.
What are the key properties of (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide?
(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide has a molecular weight of 485.04 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide is sourced from PubChem (CID 71659968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).