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

C32H35N3O4S — CID 163630574

IUPAC(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21.S
InChIInChI=1S/C32H33N3O4.H2S/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);1H2/t25?,27?,28-;/m0./s1
InChIKeyHVSBREAORMCCHI-UGPFMNMWSA-N
MW557.72 g/mol
LogP5.20
Rot. Bonds4

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

(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane (PubChem CID 163630574) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 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;sulfane.

Molecular Properties

Compound Name(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane
PubChem CID163630574
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Name(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane
SMILESO=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21.S
InChIInChI=1S/C32H33N3O4.H2S/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);1H2/t25?,27?,28-;/m0./s1
InChIKeyHVSBREAORMCCHI-UGPFMNMWSA-N
XLogP5.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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;sulfane?
The IUPAC name of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane (CID 163630574) is (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane.
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;sulfane?
The canonical SMILES for (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane is O=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C2CCCCC21.S.
What is the InChIKey of (2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane?
The InChIKey is HVSBREAORMCCHI-UGPFMNMWSA-N. The full InChI is InChI=1S/C32H33N3O4.H2S/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);1H2/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;sulfane?
(2S)-1-(1,2,3,4,4a,9a-hexahydrocarbazole-9-carbonyl)-4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid;sulfane has a molecular weight of 557.72 g/mol, XLogP of 5.20, 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;sulfane is sourced from PubChem (CID 163630574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).