3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid

About 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid (PubChem CID 71200772) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name	3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid
PubChem CID	71200772
Molecular Formula	C29H42N4O5S
Molecular Weight	558.75 g/mol
Exact Mass	558.29
IUPAC Name	3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid
SMILES	O=C(CCCCc1ccc(CC(NC(=O)OCC23CC4CCCC(C2)C(C4)C3)C(=O)O)s1)NC1=NCCCN1
InChI	InChI=1S/C29H42N4O5S/c34-25(33-27-30-11-4-12-31-27)8-2-1-7-22-9-10-23(39-22)14-24(26(35)36)32-28(37)38-18-29-15-19-5-3-6-20(16-29)21(13-19)17-29/h9-10,19-21,24H,1-8,11-18H2,(H,32,37)(H,35,36)(H2,30,31,33,34)
InChIKey	XNUZHJLBNQYTRT-UHFFFAOYSA-N
XLogP	4.25
TPSA	129.12 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid (CID 71200772) is 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid is O=C(CCCCc1ccc(CC(NC(=O)OCC23CC4CCCC(C2)C(C4)C3)C(=O)O)s1)NC1=NCCCN1.

What is the InChIKey of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid?

The InChIKey is XNUZHJLBNQYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O5S/c34-25(33-27-30-11-4-12-31-27)8-2-1-7-22-9-10-23(39-22)14-24(26(35)36)32-28(37)38-18-29-15-19-5-3-6-20(16-29)21(13-19)17-29/h9-10,19-21,24H,1-8,11-18H2,(H,32,37)(H,35,36)(H2,30,31,33,34).

What are the key properties of 3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid?

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid has a molecular weight of 558.75 g/mol, XLogP of 4.25, 11 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)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 71200772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).