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

C26H43FN4O3 — CID 66645442

IUPAC(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide
SMILESCCCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NCC(C)C
InChIInChI=1S/C26H43FN4O3/c1-7-8-19(25(34)29-13-17(2)3)11-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-12-20(27)10-9-18(22)4/h9-10,12,17,19,21,23,32H,7-8,11,13-16,28H2,1-6H3,(H,29,34)/t19?,21-,23-/m0/s1
InChIKeyYIWHTTPGMUQJRP-FLJXZVEISA-N
MW478.65 g/mol
LogP2.83
Rot. Bonds11

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

(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide (PubChem CID 66645442) has the molecular formula C26H43FN4O3 and a molecular weight of 478.65 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide
PubChem CID66645442
Molecular FormulaC26H43FN4O3
Molecular Weight478.65 g/mol
Exact Mass478.33
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide
SMILESCCCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NCC(C)C
InChIInChI=1S/C26H43FN4O3/c1-7-8-19(25(34)29-13-17(2)3)11-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-12-20(27)10-9-18(22)4/h9-10,12,17,19,21,23,32H,7-8,11,13-16,28H2,1-6H3,(H,29,34)/t19?,21-,23-/m0/s1
InChIKeyYIWHTTPGMUQJRP-FLJXZVEISA-N
XLogP2.83
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-[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-(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
1-(4-Fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
CID 118740667
Isobutyl 2-[(5-fluoro-2-methylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 5238551

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide (CID 66645442) is (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide is CCCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NCC(C)C.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide?
The InChIKey is YIWHTTPGMUQJRP-FLJXZVEISA-N. The full InChI is InChI=1S/C26H43FN4O3/c1-7-8-19(25(34)29-13-17(2)3)11-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-12-20(27)10-9-18(22)4/h9-10,12,17,19,21,23,32H,7-8,11,13-16,28H2,1-6H3,(H,29,34)/t19?,21-,23-/m0/s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide?
(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide has a molecular weight of 478.65 g/mol, XLogP of 2.83, 11 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-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propylhexanamide is sourced from PubChem (CID 66645442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).