(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid

C32H33N3O4 — CID 139448893

IUPAC(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21
InChIInChI=1S/C32H33N3O4/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(28(21-33)31(37)38)32(39)35-26-17-9-7-15-24(26)25-16-8-10-18-27(25)35/h1-7,9,11-15,17,25,27-29H,8,10,16,18-21H2,(H,37,38)/t25?,27?,28-/m0/s1
InChIKeyFBWXRHAPMBGOCJ-JYDSIEHBSA-N
MW523.63 g/mol
LogP5.08
Rot. Bonds4

About (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid

(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid (PubChem CID 139448893) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
PubChem CID139448893
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21
InChIInChI=1S/C32H33N3O4/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(28(21-33)31(37)38)32(39)35-26-17-9-7-15-24(26)25-16-8-10-18-27(25)35/h1-7,9,11-15,17,25,27-29H,8,10,16,18-21H2,(H,37,38)/t25?,27?,28-/m0/s1
InChIKeyFBWXRHAPMBGOCJ-JYDSIEHBSA-N
XLogP5.08
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane
CID 163630574
(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
CID 139448524
(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163976857
1-(3-hydroxypiperidin-1-yl)-2,2-diphenylethanone
CID 110868603
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533858
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
2,2-diphenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002906

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid (CID 139448893) is (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21.
What is the InChIKey of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The InChIKey is FBWXRHAPMBGOCJ-JYDSIEHBSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-30(29(22-11-3-1-4-12-22)23-13-5-2-6-14-23)33-19-20-34(28(21-33)31(37)38)32(39)35-26-17-9-7-15-24(26)25-16-8-10-18-27(25)35/h1-7,9,11-15,17,25,27-29H,8,10,16,18-21H2,(H,37,38)/t25?,27?,28-/m0/s1.
What are the key properties of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).