5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid

C31H35N5O8 — CID 18404517

About 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid

5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid (PubChem CID 18404517) has the molecular formula C31H35N5O8 and a molecular weight of 605.65 g/mol. Its IUPAC name is 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid
• PubChem CID: 18404517
• Molecular Formula: C31H35N5O8
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.25
• IUPAC Name: 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H35N5O8/c1-19-7-4-5-8-22(19)34-31(43)35-24-13-11-20(15-26(24)44-3)16-27(37)33-21-12-14-23(32-18-21)25(17-30(41)42)36(2)28(38)9-6-10-29(39)40/h4-5,7-8,11-15,18,25H,6,9-10,16-17H2,1-3H3,(H,33,37)(H,39,40)(H,41,42)(H2,34,35,43)
• InChIKey: OCKNGCDEBOZRSP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 187.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid (CID 18404517) is 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid?

The InChIKey is OCKNGCDEBOZRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O8/c1-19-7-4-5-8-22(19)34-31(43)35-24-13-11-20(15-26(24)44-3)16-27(37)33-21-12-14-23(32-18-21)25(17-30(41)42)36(2)28(38)9-6-10-29(39)40/h4-5,7-8,11-15,18,25H,6,9-10,16-17H2,1-3H3,(H,33,37)(H,39,40)(H,41,42)(H2,34,35,43).

What are the key properties of 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid?

5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid has a molecular weight of 605.65 g/mol, XLogP of 4.45, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 18404517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).