(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C36H48N6O9 — CID 68599528

IUPAC(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C36H48N6O9/c1-4-50-36(49)41-18-16-40(17-19-41)35(48)26(13-14-31(43)44)39-32(45)28-21-30(25-12-11-22(2)20-27(25)38-28)51-23(3)34(47)42-15-7-10-29(42)33(46)37-24-8-5-6-9-24/h11-12,20-21,23-24,26,29H,4-10,13-19H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)/t23-,26+,29+/m1/s1
InChIKeySFQJPDDJMOMTBY-IXLXJOPFSA-N
MW708.81 g/mol
LogP2.62
Rot. Bonds12

About (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68599528) has the molecular formula C36H48N6O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID68599528
Molecular FormulaC36H48N6O9
Molecular Weight708.81 g/mol
Exact Mass708.35
IUPAC Name(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C36H48N6O9/c1-4-50-36(49)41-18-16-40(17-19-41)35(48)26(13-14-31(43)44)39-32(45)28-21-30(25-12-11-22(2)20-27(25)38-28)51-23(3)34(47)42-15-7-10-29(42)33(46)37-24-8-5-6-9-24/h11-12,20-21,23-24,26,29H,4-10,13-19H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)/t23-,26+,29+/m1/s1
InChIKeySFQJPDDJMOMTBY-IXLXJOPFSA-N
XLogP2.62
TPSA187.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.81
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68599528) is (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is SFQJPDDJMOMTBY-IXLXJOPFSA-N. The full InChI is InChI=1S/C36H48N6O9/c1-4-50-36(49)41-18-16-40(17-19-41)35(48)26(13-14-31(43)44)39-32(45)28-21-30(25-12-11-22(2)20-27(25)38-28)51-23(3)34(47)42-15-7-10-29(42)33(46)37-24-8-5-6-9-24/h11-12,20-21,23-24,26,29H,4-10,13-19H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)/t23-,26+,29+/m1/s1.
What are the key properties of (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 708.81 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).