2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid

C38H42N6O7 — CID 139928715

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid (PubChem CID 139928715) has the molecular formula C38H42N6O7 and a molecular weight of 694.79 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid
• PubChem CID: 139928715
• Molecular Formula: C38H42N6O7
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.31
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)N[C@@H](CCNC(=O)OCc3ccccc3)[C@@H](C)CC)cc2C(=O)O)cc1
• InChI: InChI=1S/C38H42N6O7/c1-4-23(3)31(19-20-41-38(49)51-22-24-9-7-6-8-10-24)43-35(45)26-13-16-28(30(21-26)37(47)48)29-17-18-32(50-5-2)44-33(29)36(46)42-27-14-11-25(12-15-27)34(39)40/h6-18,21,23,31H,4-5,19-20,22H2,1-3H3,(H3,39,40)(H,41,49)(H,42,46)(H,43,45)(H,47,48)/t23-,31-/m0/s1
• InChIKey: YJNIYRHSFLYPSZ-FWUCURJTSA-N
• XLogP: 5.84
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid (CID 139928715) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)N[C@@H](CCNC(=O)OCc3ccccc3)[C@@H](C)CC)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid?

The InChIKey is YJNIYRHSFLYPSZ-FWUCURJTSA-N. The full InChI is InChI=1S/C38H42N6O7/c1-4-23(3)31(19-20-41-38(49)51-22-24-9-7-6-8-10-24)43-35(45)26-13-16-28(30(21-26)37(47)48)29-17-18-32(50-5-2)44-33(29)36(46)42-27-14-11-25(12-15-27)34(39)40/h6-18,21,23,31H,4-5,19-20,22H2,1-3H3,(H3,39,40)(H,41,49)(H,42,46)(H,43,45)(H,47,48)/t23-,31-/m0/s1.

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid has a molecular weight of 694.79 g/mol, XLogP of 5.84, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S,4S)-4-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 139928715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).