2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid

C34H38N4O7S — CID 122472586

About 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid

2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid (PubChem CID 122472586) has the molecular formula C34H38N4O7S and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid
• PubChem CID: 122472586
• Molecular Formula: C34H38N4O7S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.25
• IUPAC Name: 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCC[C@@H](C)C(=O)NC(C(=O)O)c3ccccc3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C34H38N4O7S/c1-20-11-13-24(14-12-20)30-28(32(40)35-3)26-18-25(22-15-16-22)27(36-33(26)45-30)19-38(46(43)44)17-7-8-21(2)31(39)37-29(34(41)42)23-9-5-4-6-10-23/h4-6,9-14,18,21-22,29H,7-8,15-17,19H2,1-3H3,(H,35,40)(H,37,39)(H,41,42)(H,43,44)/t21-,29?/m1/s1
• InChIKey: FSFLNHHNJDDLOZ-QYWNIODHSA-N
• XLogP: 5.34
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid (CID 122472586) is 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCC[C@@H](C)C(=O)NC(C(=O)O)c3ccccc3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid?

The InChIKey is FSFLNHHNJDDLOZ-QYWNIODHSA-N. The full InChI is InChI=1S/C34H38N4O7S/c1-20-11-13-24(14-12-20)30-28(32(40)35-3)26-18-25(22-15-16-22)27(36-33(26)45-30)19-38(46(43)44)17-7-8-21(2)31(39)37-29(34(41)42)23-9-5-4-6-10-23/h4-6,9-14,18,21-22,29H,7-8,15-17,19H2,1-3H3,(H,35,40)(H,37,39)(H,41,42)(H,43,44)/t21-,29?/m1/s1.

What are the key properties of 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid?

2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid has a molecular weight of 646.77 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 122472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).