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

C32H49FN4O4 — CID 53232611

IUPAC(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2C3CC4CC2CC(O)(C4)C3)C(C)C)CC1=O
InChIInChI=1S/C32H49FN4O4/c1-18(2)24(30(40)35-29-21-8-20-9-22(29)14-32(41,12-20)13-21)11-27(38)25(34)15-36-16-28(39)37(17-31(36,4)5)26-10-23(33)7-6-19(26)3/h6-7,10,18,20-22,24-25,27,29,38,41H,8-9,11-17,34H2,1-5H3,(H,35,40)/t20?,21?,22?,24-,25-,27-,29?,32?/m0/s1
InChIKeyZQSNFIDVGKQLCF-CKDHFPHXSA-N
MW572.77 g/mol
LogP2.97
Rot. Bonds9

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

(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide (PubChem CID 53232611) has the molecular formula C32H49FN4O4 and a molecular weight of 572.77 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
PubChem CID53232611
Molecular FormulaC32H49FN4O4
Molecular Weight572.77 g/mol
Exact Mass572.37
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2C3CC4CC2CC(O)(C4)C3)C(C)C)CC1=O
InChIInChI=1S/C32H49FN4O4/c1-18(2)24(30(40)35-29-21-8-20-9-22(29)14-32(41,12-20)13-21)11-27(38)25(34)15-36-16-28(39)37(17-31(36,4)5)26-10-23(33)7-6-19(26)3/h6-7,10,18,20-22,24-25,27,29,38,41H,8-9,11-17,34H2,1-5H3,(H,35,40)/t20?,21?,22?,24-,25-,27-,29?,32?/m0/s1
InChIKeyZQSNFIDVGKQLCF-CKDHFPHXSA-N
XLogP2.97
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.77
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide (CID 53232611) is (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2C3CC4CC2CC(O)(C4)C3)C(C)C)CC1=O.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The InChIKey is ZQSNFIDVGKQLCF-CKDHFPHXSA-N. The full InChI is InChI=1S/C32H49FN4O4/c1-18(2)24(30(40)35-29-21-8-20-9-22(29)14-32(41,12-20)13-21)11-27(38)25(34)15-36-16-28(39)37(17-31(36,4)5)26-10-23(33)7-6-19(26)3/h6-7,10,18,20-22,24-25,27,29,38,41H,8-9,11-17,34H2,1-5H3,(H,35,40)/t20?,21?,22?,24-,25-,27-,29?,32?/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide has a molecular weight of 572.77 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 53232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).