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

C27H45FN4O3 — CID 24966888

IUPAC(2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O
InChIInChI=1S/C27H45FN4O3/c1-17(2)20(25(35)30-15-26(4,5)6)12-23(33)21(29)13-31-14-24(34)32(16-27(31,7)8)22-11-19(28)10-9-18(22)3/h9-11,17,20-21,23,33H,12-16,29H2,1-8H3,(H,30,35)/t20?,21-,23-/m0/s1
InChIKeyHRWGDKJWDLQWKE-ZXNYFWILSA-N
MW492.68 g/mol
LogP3.07
Rot. Bonds9

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

(2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 24966888) has the molecular formula C27H45FN4O3 and a molecular weight of 492.68 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID24966888
Molecular FormulaC27H45FN4O3
Molecular Weight492.68 g/mol
Exact Mass492.35
IUPAC Name(2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O
InChIInChI=1S/C27H45FN4O3/c1-17(2)20(25(35)30-15-26(4,5)6)12-23(33)21(29)13-31-14-24(34)32(16-27(31,7)8)22-11-19(28)10-9-18(22)3/h9-11,17,20-21,23,33H,12-16,29H2,1-8H3,(H,30,35)/t20?,21-,23-/m0/s1
InChIKeyHRWGDKJWDLQWKE-ZXNYFWILSA-N
XLogP3.07
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (CID 24966888) is (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C)C(C)C)CC1=O.
What is the InChIKey of (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is HRWGDKJWDLQWKE-ZXNYFWILSA-N. The full InChI is InChI=1S/C27H45FN4O3/c1-17(2)20(25(35)30-15-26(4,5)6)12-23(33)21(29)13-31-14-24(34)32(16-27(31,7)8)22-11-19(28)10-9-18(22)3/h9-11,17,20-21,23,33H,12-16,29H2,1-8H3,(H,30,35)/t20?,21-,23-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 492.68 g/mol, XLogP of 3.07, 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-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 24966888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).