(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide

C42H38N8O11 — CID 146663072

About (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide

(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide (PubChem CID 146663072) has the molecular formula C42H38N8O11 and a molecular weight of 830.81 g/mol. Its IUPAC name is (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
• PubChem CID: 146663072
• Molecular Formula: C42H38N8O11
• Molecular Weight: 830.81 g/mol
• Exact Mass: 830.27
• IUPAC Name: (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
• SMILES: CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(N)=O)cc2)c1O
• InChI: InChI=1S/C42H38N8O11/c1-22(2)61-36-32(20-19-31(35(36)52)41(57)46-28-11-3-23(4-12-28)37(44)53)48-39(55)24-7-15-29(16-8-24)47-42(58)33(21-34(43)51)49-40(56)25-5-13-27(14-6-25)45-38(54)26-9-17-30(18-10-26)50(59)60/h3-20,22,33,52H,21H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,57)(H,47,58)(H,48,55)(H,49,56)/t33-/m0/s1
• InChIKey: ZLIRAWABPWTQNQ-XIFFEERXSA-N
• XLogP: 4.56
• TPSA: 304.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.81
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide (CID 146663072) is (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide is CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(N)=O)cc2)c1O.

What is the InChIKey of (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The InChIKey is ZLIRAWABPWTQNQ-XIFFEERXSA-N. The full InChI is InChI=1S/C42H38N8O11/c1-22(2)61-36-32(20-19-31(35(36)52)41(57)46-28-11-3-23(4-12-28)37(44)53)48-39(55)24-7-15-29(16-8-24)47-42(58)33(21-34(43)51)49-40(56)25-5-13-27(14-6-25)45-38(54)26-9-17-30(18-10-26)50(59)60/h3-20,22,33,52H,21H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,57)(H,47,58)(H,48,55)(H,49,56)/t33-/m0/s1.

What are the key properties of (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide has a molecular weight of 830.81 g/mol, XLogP of 4.56, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide is sourced from PubChem (CID 146663072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).