(3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid

C33H42N6O9 — CID 68598944

About (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid

(3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 68598944) has the molecular formula C33H42N6O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
• PubChem CID: 68598944
• Molecular Formula: C33H42N6O9
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.30
• IUPAC Name: (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NCC3CC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C33H42N6O9/c1-3-47-33(46)38-13-11-37(12-14-38)32(45)25(17-29(41)42)36-30(43)24-16-27(22-9-6-20(2)15-23(22)35-24)48-19-28(40)39-10-4-5-26(39)31(44)34-18-21-7-8-21/h6,9,15-16,21,25-26H,3-5,7-8,10-14,17-19H2,1-2H3,(H,34,44)(H,36,43)(H,41,42)/t25-,26-/m0/s1
• InChIKey: QCLRNIOGFBSUHK-UIOOFZCWSA-N
• XLogP: 1.31
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid (CID 68598944) is (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NCC3CC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?

The InChIKey is QCLRNIOGFBSUHK-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H42N6O9/c1-3-47-33(46)38-13-11-37(12-14-38)32(45)25(17-29(41)42)36-30(43)24-16-27(22-9-6-20(2)15-23(22)35-24)48-19-28(40)39-10-4-5-26(39)31(44)34-18-21-7-8-21/h6,9,15-16,21,25-26H,3-5,7-8,10-14,17-19H2,1-2H3,(H,34,44)(H,36,43)(H,41,42)/t25-,26-/m0/s1.

What are the key properties of (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?

(3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 666.73 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 68598944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).