2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C22H30N4O4S3 — CID 88908275

About 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 88908275) has the molecular formula C22H30N4O4S3 and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 88908275
• Molecular Formula: C22H30N4O4S3
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: CCN(C[C@@H](C)N(C(=O)Nc1ncc(SCC(=O)O)s1)C1CCCCC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H30N4O4S3/c1-3-25(20(29)17-10-7-11-31-17)13-15(2)26(16-8-5-4-6-9-16)22(30)24-21-23-12-19(33-21)32-14-18(27)28/h7,10-12,15-16H,3-6,8-9,13-14H2,1-2H3,(H,27,28)(H,23,24,30)/t15-/m1/s1
• InChIKey: HYSICHHOCJKGQC-OAHLLOKOSA-N
• XLogP: 5.10
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 88908275) is 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CCN(C[C@@H](C)N(C(=O)Nc1ncc(SCC(=O)O)s1)C1CCCCC1)C(=O)c1cccs1.

What is the InChIKey of 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is HYSICHHOCJKGQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N4O4S3/c1-3-25(20(29)17-10-7-11-31-17)13-15(2)26(16-8-5-4-6-9-16)22(30)24-21-23-12-19(33-21)32-14-18(27)28/h7,10-12,15-16H,3-6,8-9,13-14H2,1-2H3,(H,27,28)(H,23,24,30)/t15-/m1/s1.

What are the key properties of 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 510.71 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 88908275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).