3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C30H39N5O5 — CID 18313793

About 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 18313793) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 18313793
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• SMILES: CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ncccc2C2CCCC2)cc1)C1=NOC(CCC(=O)O)C1
• InChI: InChI=1S/C30H39N5O5/c1-19(2)16-25(26-18-23(40-35-26)13-14-28(37)38)33-27(36)17-20-9-11-22(12-10-20)32-30(39)34-29-24(8-5-15-31-29)21-6-3-4-7-21/h5,8-12,15,19,21,23,25H,3-4,6-7,13-14,16-18H2,1-2H3,(H,33,36)(H,37,38)(H2,31,32,34,39)
• InChIKey: GKMDPJBHBHTLTJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 142.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 18313793) is 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ncccc2C2CCCC2)cc1)C1=NOC(CCC(=O)O)C1.

What is the InChIKey of 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is GKMDPJBHBHTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-19(2)16-25(26-18-23(40-35-26)13-14-28(37)38)33-27(36)17-20-9-11-22(12-10-20)32-30(39)34-29-24(8-5-15-31-29)21-6-3-4-7-21/h5,8-12,15,19,21,23,25H,3-4,6-7,13-14,16-18H2,1-2H3,(H,33,36)(H,37,38)(H2,31,32,34,39).

What are the key properties of 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 18313793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).