benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate

C30H25N5O6 — CID 141266925

About benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate (PubChem CID 141266925) has the molecular formula C30H25N5O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
• PubChem CID: 141266925
• Molecular Formula: C30H25N5O6
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.18
• IUPAC Name: benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
• SMILES: NC(=O)CC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H25N5O6/c31-26(36)15-14-24(30(38)41-17-18-6-2-1-3-7-18)34-29(37)25-16-22-21-8-4-5-9-23(21)32-28(22)27(33-25)19-10-12-20(13-11-19)35(39)40/h1-13,16,24,32H,14-15,17H2,(H2,31,36)(H,34,37)/t24-/m0/s1
• InChIKey: VUMKWWGBUFIKMA-DEOSSOPVSA-N
• XLogP: 4.40
• TPSA: 170.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate?

The IUPAC name of benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate (CID 141266925) is benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate?

The InChIKey is VUMKWWGBUFIKMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H25N5O6/c31-26(36)15-14-24(30(38)41-17-18-6-2-1-3-7-18)34-29(37)25-16-22-21-8-4-5-9-23(21)32-28(22)27(33-25)19-10-12-20(13-11-19)35(39)40/h1-13,16,24,32H,14-15,17H2,(H2,31,36)(H,34,37)/t24-/m0/s1.

What are the key properties of benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate?

benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate has a molecular weight of 551.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 141266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).