(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C32H43N5O8 — CID 68599256

About (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68599256) has the molecular formula C32H43N5O8 and a molecular weight of 625.72 g/mol. Its IUPAC name is (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68599256
• Molecular Formula: C32H43N5O8
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.31
• IUPAC Name: (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCCCC1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2ccccc12
• InChI: InChI=1S/C32H43N5O8/c1-3-5-9-22-10-8-15-37(22)28(38)21-45-27-20-26(33-24-12-7-6-11-23(24)27)30(41)34-25(13-14-29(39)40)31(42)35-16-18-36(19-17-35)32(43)44-4-2/h6-7,11-12,20,22,25H,3-5,8-10,13-19,21H2,1-2H3,(H,34,41)(H,39,40)/t22?,25-/m0/s1
• InChIKey: KACWHEDAPZYBCN-TUXUZCGSSA-N
• XLogP: 3.06
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68599256) is (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCCCC1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2ccccc12.

What is the InChIKey of (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is KACWHEDAPZYBCN-TUXUZCGSSA-N. The full InChI is InChI=1S/C32H43N5O8/c1-3-5-9-22-10-8-15-37(22)28(38)21-45-27-20-26(33-24-12-7-6-11-23(24)27)30(41)34-25(13-14-29(39)40)31(42)35-16-18-36(19-17-35)32(43)44-4-2/h6-7,11-12,20,22,25H,3-5,8-10,13-19,21H2,1-2H3,(H,34,41)(H,39,40)/t22?,25-/m0/s1.

What are the key properties of (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 625.72 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68599256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).