(2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid

C41H52N4O9 — CID 11308673

About (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid

(2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid (PubChem CID 11308673) has the molecular formula C41H52N4O9 and a molecular weight of 744.89 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid
• PubChem CID: 11308673
• Molecular Formula: C41H52N4O9
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.37
• IUPAC Name: (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C1CCCCC1)C(C)C)C(=O)O
• InChI: InChI=1S/C41H52N4O9/c1-6-31(40(49)50)43-37(46)29-19-27(54-34-22-32(24-13-9-7-10-14-24)42-33-21-26(52-4)17-18-28(33)34)20-30(29)38(47)44-35(23(2)3)39(48)45-36(41(51)53-5)25-15-11-8-12-16-25/h7,9-10,13-14,17-18,21-23,25,27,29-31,35-36H,6,8,11-12,15-16,19-20H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,30-,31+,35-,36-/m1/s1
• InChIKey: CEXKUQYSNYIABW-NHNZTMLXSA-N
• XLogP: 5.04
• TPSA: 182.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid (CID 11308673) is (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C1CCCCC1)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid?

The InChIKey is CEXKUQYSNYIABW-NHNZTMLXSA-N. The full InChI is InChI=1S/C41H52N4O9/c1-6-31(40(49)50)43-37(46)29-19-27(54-34-22-32(24-13-9-7-10-14-24)42-33-21-26(52-4)17-18-28(33)34)20-30(29)38(47)44-35(23(2)3)39(48)45-36(41(51)53-5)25-15-11-8-12-16-25/h7,9-10,13-14,17-18,21-23,25,27,29-31,35-36H,6,8,11-12,15-16,19-20H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,30-,31+,35-,36-/m1/s1.

What are the key properties of (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid?

(2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 744.89 g/mol, XLogP of 5.04, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 11308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).