ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate

C27H36N6O7S — CID 67458446

About ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate (PubChem CID 67458446) has the molecular formula C27H36N6O7S and a molecular weight of 588.69 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
• PubChem CID: 67458446
• Molecular Formula: C27H36N6O7S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.24
• IUPAC Name: ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CNS(C)(=O)=O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H36N6O7S/c1-3-39-27(36)33-15-13-32(14-16-33)26(35)22(18-28-41(2,37)38)30-25(34)21-17-23(40-20-11-7-8-12-20)31-24(29-21)19-9-5-4-6-10-19/h4-6,9-10,17,20,22,28H,3,7-8,11-16,18H2,1-2H3,(H,30,34)/t22-/m0/s1
• InChIKey: KLOKUGOTHPERGH-QFIPXVFZSA-N
• XLogP: 1.41
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate (CID 67458446) is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CNS(C)(=O)=O)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate?

The InChIKey is KLOKUGOTHPERGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N6O7S/c1-3-39-27(36)33-15-13-32(14-16-33)26(35)22(18-28-41(2,37)38)30-25(34)21-17-23(40-20-11-7-8-12-20)31-24(29-21)19-9-5-4-6-10-19/h4-6,9-10,17,20,22,28H,3,7-8,11-16,18H2,1-2H3,(H,30,34)/t22-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67458446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).