3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

C24H28N4O5S — CID 69490672

About 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 69490672) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 69490672
• Molecular Formula: C24H28N4O5S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.18
• IUPAC Name: 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(C=CCCC(=O)NC2=NCCCN2)s1
• InChI: InChI=1S/C24H28N4O5S/c29-21(28-23-25-13-6-14-26-23)10-5-4-9-18-11-12-20(34-18)19(15-22(30)31)27-24(32)33-16-17-7-2-1-3-8-17/h1-4,7-9,11-12,19H,5-6,10,13-16H2,(H,27,32)(H,30,31)(H2,25,26,28,29)
• InChIKey: RSRIXMVZAKLZJI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 129.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 69490672) is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(C=CCCC(=O)NC2=NCCCN2)s1.

What is the InChIKey of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is RSRIXMVZAKLZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c29-21(28-23-25-13-6-14-26-23)10-5-4-9-18-11-12-20(34-18)19(15-22(30)31)27-24(32)33-16-17-7-2-1-3-8-17/h1-4,7-9,11-12,19H,5-6,10,13-16H2,(H,27,32)(H,30,31)(H2,25,26,28,29).

What are the key properties of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 484.58 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 69490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).