ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

C38H52N6O9 — CID 68599052

About ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68599052) has the molecular formula C38H52N6O9 and a molecular weight of 736.87 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68599052
• Molecular Formula: C38H52N6O9
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.38
• IUPAC Name: ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1cc(O[C@H](C)C(=O)N2CCC[C@H]2C(=O)NC2CCCC2)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C38H52N6O9/c1-5-51-33(45)16-15-28(37(49)42-18-20-43(21-19-42)38(50)52-6-2)41-34(46)30-23-32(27-14-13-24(3)22-29(27)40-30)53-25(4)36(48)44-17-9-12-31(44)35(47)39-26-10-7-8-11-26/h13-14,22-23,25-26,28,31H,5-12,15-21H2,1-4H3,(H,39,47)(H,41,46)/t25-,28+,31+/m1/s1
• InChIKey: WCXUWXSEOFJIID-VUAYVDPTSA-N
• XLogP: 3.10
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (CID 68599052) is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CC[C@H](NC(=O)c1cc(O[C@H](C)C(=O)N2CCC[C@H]2C(=O)NC2CCCC2)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is WCXUWXSEOFJIID-VUAYVDPTSA-N. The full InChI is InChI=1S/C38H52N6O9/c1-5-51-33(45)16-15-28(37(49)42-18-20-43(21-19-42)38(50)52-6-2)41-34(46)30-23-32(27-14-13-24(3)22-29(27)40-30)53-25(4)36(48)44-17-9-12-31(44)35(47)39-26-10-7-8-11-26/h13-14,22-23,25-26,28,31H,5-12,15-21H2,1-4H3,(H,39,47)(H,41,46)/t25-,28+,31+/m1/s1.

What are the key properties of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 736.87 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).