(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid

C41H50N4O9 — CID 11399968

IUPAC(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C1CCCCC1)C(C)C)C(=O)O
InChIInChI=1S/C41H50N4O9/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/h7,9-10,13-14,17-18,20-23,25,27,29,31,35-36H,6,8,11-12,15-16,19H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,31+,35-,36-/m1/s1
InChIKeyYYESDDURXPPRHF-QJPPCKKFSA-N
MW742.87 g/mol
LogP4.96
Rot. Bonds15

About (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid

(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid (PubChem CID 11399968) has the molecular formula C41H50N4O9 and a molecular weight of 742.87 g/mol. Its IUPAC name is (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
PubChem CID11399968
Molecular FormulaC41H50N4O9
Molecular Weight742.87 g/mol
Exact Mass742.36
IUPAC Name(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C1CCCCC1)C(C)C)C(=O)O
InChIInChI=1S/C41H50N4O9/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/h7,9-10,13-14,17-18,20-23,25,27,29,31,35-36H,6,8,11-12,15-16,19H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,31+,35-,36-/m1/s1
InChIKeyYYESDDURXPPRHF-QJPPCKKFSA-N
XLogP4.96
TPSA182.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.87
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid (CID 11399968) is (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=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,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid?
The InChIKey is YYESDDURXPPRHF-QJPPCKKFSA-N. The full InChI is InChI=1S/C41H50N4O9/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/h7,9-10,13-14,17-18,20-23,25,27,29,31,35-36H,6,8,11-12,15-16,19H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,31+,35-,36-/m1/s1.
What are the key properties of (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid?
(2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid has a molecular weight of 742.87 g/mol, XLogP of 4.96, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,4R)-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)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11399968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).