(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C29H28N6O8 — CID 86346010

About (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 86346010) has the molecular formula C29H28N6O8 and a molecular weight of 588.58 g/mol. Its IUPAC name is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• PubChem CID: 86346010
• Molecular Formula: C29H28N6O8
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.20
• IUPAC Name: (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• SMILES: CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C15H11N3O7.C14H17N3O/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h1-8,13H,(H,16,19)(H,20,21);2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t13-;9-/m01/s1
• InChIKey: CENMAMKCEUZGKZ-AEHPOSSRSA-N
• XLogP: 3.40
• TPSA: 223.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 86346010) is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

What is the SMILES notation for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The canonical SMILES for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The InChIKey is CENMAMKCEUZGKZ-AEHPOSSRSA-N. The full InChI is InChI=1S/C15H11N3O7.C14H17N3O/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h1-8,13H,(H,16,19)(H,20,21);2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t13-;9-/m01/s1.

What are the key properties of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 86346010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).