(2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid

C26H32N4O4S — CID 66770036

About (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid

(2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid (PubChem CID 66770036) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
• PubChem CID: 66770036
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
• SMILES: CC(C)(C[C@@H](NCc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C26H32N4O4S/c1-26(2,18-5-3-4-6-18)14-21(24(32)33)29-15-17-9-7-16(8-10-17)11-12-19-13-20(22(27)31)23(35-19)30-25(28)34/h7-10,13,18,21,29H,3-6,14-15H2,1-2H3,(H2,27,31)(H,32,33)(H3,28,30,34)/t21-/m1/s1
• InChIKey: DCXYJVYCRLHAJN-OAQYLSRUSA-N
• XLogP: 3.89
• TPSA: 147.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid (CID 66770036) is (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid is CC(C)(C[C@@H](NCc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O)C1CCCC1.

What is the InChIKey of (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?

The InChIKey is DCXYJVYCRLHAJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-26(2,18-5-3-4-6-18)14-21(24(32)33)29-15-17-9-7-16(8-10-17)11-12-19-13-20(22(27)31)23(35-19)30-25(28)34/h7-10,13,18,21,29H,3-6,14-15H2,1-2H3,(H2,27,31)(H,32,33)(H3,28,30,34)/t21-/m1/s1.

What are the key properties of (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?

(2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid has a molecular weight of 496.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid is sourced from PubChem (CID 66770036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).