(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid

C28H40N4O5S — CID 15491208

About (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid

(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid (PubChem CID 15491208) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid
• PubChem CID: 15491208
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid
• SMILES: O=C(CCCCc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)s1)NC1=NCCCN1
• InChI: InChI=1S/C28H40N4O5S/c33-24(32-26-29-8-3-9-30-26)5-2-1-4-21-6-7-22(38-21)13-23(25(34)35)31-27(36)37-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h6-7,18-20,23H,1-5,8-17H2,(H,31,36)(H,34,35)(H2,29,30,32,33)/t18?,19?,20?,23-,28?/m0/s1
• InChIKey: FMPBOSJMDRCVJA-KIWKPZNUSA-N
• XLogP: 3.86
• TPSA: 129.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid (CID 15491208) is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid is O=C(CCCCc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)s1)NC1=NCCCN1.

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

The InChIKey is FMPBOSJMDRCVJA-KIWKPZNUSA-N. The full InChI is InChI=1S/C28H40N4O5S/c33-24(32-26-29-8-3-9-30-26)5-2-1-4-21-6-7-22(38-21)13-23(25(34)35)31-27(36)37-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h6-7,18-20,23H,1-5,8-17H2,(H,31,36)(H,34,35)(H2,29,30,32,33)/t18?,19?,20?,23-,28?/m0/s1.

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

(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid has a molecular weight of 544.72 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 15491208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).