(2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid

C40H43ClN10O11 — CID 175968401

About (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid

(2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid (PubChem CID 175968401) has the molecular formula C40H43ClN10O11 and a molecular weight of 875.30 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
• PubChem CID: 175968401
• Molecular Formula: C40H43ClN10O11
• Molecular Weight: 875.30 g/mol
• Exact Mass: 874.28
• IUPAC Name: (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
• SMILES: CC1(C)OC[C@@H](COC2CCN(C(=O)Nc3ccc(CC(NC(=O)C(=O)Nc4cc(Cl)ccc4-n4cnnn4)C(=O)N[C@@]4(C(=O)O)Cc5ccccc5N4C(=O)O)cc3)CC2)O1
• InChI: InChI=1S/C40H43ClN10O11/c1-39(2)61-21-28(62-39)20-60-27-13-15-49(16-14-27)37(57)43-26-10-7-23(8-11-26)17-30(33(52)46-40(36(55)56)19-24-5-3-4-6-31(24)51(40)38(58)59)45-35(54)34(53)44-29-18-25(41)9-12-32(29)50-22-42-47-48-50/h3-12,18,22,27-28,30H,13-17,19-21H2,1-2H3,(H,43,57)(H,44,53)(H,45,54)(H,46,52)(H,55,56)(H,58,59)/t28-,30?,40+/m1/s1
• InChIKey: QXORASNXLAGUFE-BSEUJTHMSA-N
• XLogP: 2.78
• TPSA: 268.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.30
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The IUPAC name of (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid (CID 175968401) is (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid is CC1(C)OC[C@@H](COC2CCN(C(=O)Nc3ccc(CC(NC(=O)C(=O)Nc4cc(Cl)ccc4-n4cnnn4)C(=O)N[C@@]4(C(=O)O)Cc5ccccc5N4C(=O)O)cc3)CC2)O1.

What is the InChIKey of (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The InChIKey is QXORASNXLAGUFE-BSEUJTHMSA-N. The full InChI is InChI=1S/C40H43ClN10O11/c1-39(2)61-21-28(62-39)20-60-27-13-15-49(16-14-27)37(57)43-26-10-7-23(8-11-26)17-30(33(52)46-40(36(55)56)19-24-5-3-4-6-31(24)51(40)38(58)59)45-35(54)34(53)44-29-18-25(41)9-12-32(29)50-22-42-47-48-50/h3-12,18,22,27-28,30H,13-17,19-21H2,1-2H3,(H,43,57)(H,44,53)(H,45,54)(H,46,52)(H,55,56)(H,58,59)/t28-,30?,40+/m1/s1.

What are the key properties of (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

(2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid has a molecular weight of 875.30 g/mol, XLogP of 2.78, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175968401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).