(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid

C22H35N3O4 — CID 69008414

IUPAC(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
SMILESCc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)CC1=O
InChIInChI=1S/C22H35N3O4/c1-14(2)16(21(28)29)10-19(26)17(23)11-24-12-20(27)25(13-22(24,4)5)18-9-7-6-8-15(18)3/h6-9,14,16-17,19,26H,10-13,23H2,1-5H3,(H,28,29)/t16-,17-,19-/m0/s1
InChIKeyAZJRWSMDDVNYOY-LNLFQRSKSA-N
MW405.54 g/mol
LogP1.86
Rot. Bonds8

About (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid

(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid (PubChem CID 69008414) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
PubChem CID69008414
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
SMILESCc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)CC1=O
InChIInChI=1S/C22H35N3O4/c1-14(2)16(21(28)29)10-19(26)17(23)11-24-12-20(27)25(13-22(24,4)5)18-9-7-6-8-15(18)3/h6-9,14,16-17,19,26H,10-13,23H2,1-5H3,(H,28,29)/t16-,17-,19-/m0/s1
InChIKeyAZJRWSMDDVNYOY-LNLFQRSKSA-N
XLogP1.86
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The IUPAC name of (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) is (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid is Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)CC1=O.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The InChIKey is AZJRWSMDDVNYOY-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-14(2)16(21(28)29)10-19(26)17(23)11-24-12-20(27)25(13-22(24,4)5)18-9-7-6-8-15(18)3/h6-9,14,16-17,19,26H,10-13,23H2,1-5H3,(H,28,29)/t16-,17-,19-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid has a molecular weight of 405.54 g/mol, XLogP of 1.86, 8 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-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 69008414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).