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

C28H36N6O7 — CID 67463320

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

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 67463320) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
• PubChem CID: 67463320
• Molecular Formula: C28H36N6O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CNC(=O)OC)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H36N6O7/c1-3-40-28(38)34-15-13-33(14-16-34)26(36)22(18-29-27(37)39-2)31-25(35)21-17-23(41-20-11-7-8-12-20)32-24(30-21)19-9-5-4-6-10-19/h4-6,9-10,17,20,22H,3,7-8,11-16,18H2,1-2H3,(H,29,37)(H,31,35)/t22-/m0/s1
• InChIKey: YDSHFZBMMLBASD-QFIPXVFZSA-N
• XLogP: 2.22
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.22
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-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate (CID 67463320) is ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CNC(=O)OC)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-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate?

The InChIKey is YDSHFZBMMLBASD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-3-40-28(38)34-15-13-33(14-16-34)26(36)22(18-29-27(37)39-2)31-25(35)21-17-23(41-20-11-7-8-12-20)32-24(30-21)19-9-5-4-6-10-19/h4-6,9-10,17,20,22H,3,7-8,11-16,18H2,1-2H3,(H,29,37)(H,31,35)/t22-/m0/s1.

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

ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 2.22, 9 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-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67463320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).