3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid

C35H37N5O8 — CID 18404645

About 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid

3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid (PubChem CID 18404645) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
• PubChem CID: 18404645
• Molecular Formula: C35H37N5O8
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.26
• IUPAC Name: 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)NC(=O)c3ccc(OC)c(OC)c3)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H37N5O8/c1-21-8-6-7-9-25(21)38-35(45)39-26-13-10-22(16-29(26)47-4)17-32(41)40(2)31-15-12-24(20-36-31)27(19-33(42)43)37-34(44)23-11-14-28(46-3)30(18-23)48-5/h6-16,18,20,27H,17,19H2,1-5H3,(H,37,44)(H,42,43)(H2,38,39,45)
• InChIKey: WQILKJHBPVTVDB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid (CID 18404645) is 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)NC(=O)c3ccc(OC)c(OC)c3)cn2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The InChIKey is WQILKJHBPVTVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-21-8-6-7-9-25(21)38-35(45)39-26-13-10-22(16-29(26)47-4)17-32(41)40(2)31-15-12-24(20-36-31)27(19-33(42)43)37-34(44)23-11-14-28(46-3)30(18-23)48-5/h6-16,18,20,27H,17,19H2,1-5H3,(H,37,44)(H,42,43)(H2,38,39,45).

What are the key properties of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid has a molecular weight of 655.71 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 18404645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).