3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid

C32H31N7O6 — CID 10817505

About 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid

3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid (PubChem CID 10817505) has the molecular formula C32H31N7O6 and a molecular weight of 609.64 g/mol. Its IUPAC name is 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid
• PubChem CID: 10817505
• Molecular Formula: C32H31N7O6
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.23
• IUPAC Name: 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid
• SMILES: Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCCNC(=O)c4cc5ccccc5cc4C(=O)O)C(=O)O)cc3)c[nH]c2n1
• InChI: InChI=1S/C32H31N7O6/c33-26-25-21(16-36-27(25)39-32(34)38-26)12-9-17-7-10-18(11-8-17)28(40)37-24(31(44)45)6-3-13-35-29(41)22-14-19-4-1-2-5-20(19)15-23(22)30(42)43/h1-2,4-5,7-8,10-11,14-16,24H,3,6,9,12-13H2,(H,35,41)(H,37,40)(H,42,43)(H,44,45)(H5,33,34,36,38,39)/t24-/m0/s1
• InChIKey: AIFPCNQPZGODKF-DEOSSOPVSA-N
• XLogP: 3.15
• TPSA: 226.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid?

The IUPAC name of 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid (CID 10817505) is 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid is Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCCNC(=O)c4cc5ccccc5cc4C(=O)O)C(=O)O)cc3)c[nH]c2n1.

What is the InChIKey of 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid?

The InChIKey is AIFPCNQPZGODKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31N7O6/c33-26-25-21(16-36-27(25)39-32(34)38-26)12-9-17-7-10-18(11-8-17)28(40)37-24(31(44)45)6-3-13-35-29(41)22-14-19-4-1-2-5-20(19)15-23(22)30(42)43/h1-2,4-5,7-8,10-11,14-16,24H,3,6,9,12-13H2,(H,35,41)(H,37,40)(H,42,43)(H,44,45)(H5,33,34,36,38,39)/t24-/m0/s1.

What are the key properties of 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid?

3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid has a molecular weight of 609.64 g/mol, XLogP of 3.15, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10817505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).