(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid

C42H52N4O9 — CID 11308712

IUPAC(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid
SMILESCCC[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/C42H52N4O9/c1-6-13-32(41(50)51)44-38(47)30-20-28(55-35-23-33(25-14-9-7-10-15-25)43-34-22-27(53-4)18-19-29(34)35)21-31(30)39(48)45-36(24(2)3)40(49)46-37(42(52)54-5)26-16-11-8-12-17-26/h7,9-10,14-15,18-19,21-24,26,28,30,32,36-37H,6,8,11-13,16-17,20H2,1-5H3,(H,44,47)(H,45,48)(H,46,49)(H,50,51)/t28-,30-,32-,36-,37-/m0/s1
InChIKeyKYRGQIVRUVJEGX-RORCCQCLSA-N
MW756.90 g/mol
LogP5.35
Rot. Bonds16

About (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid

(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid (PubChem CID 11308712) has the molecular formula C42H52N4O9 and a molecular weight of 756.90 g/mol. Its IUPAC name is (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid
PubChem CID11308712
Molecular FormulaC42H52N4O9
Molecular Weight756.90 g/mol
Exact Mass756.37
IUPAC Name(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid
SMILESCCC[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/C42H52N4O9/c1-6-13-32(41(50)51)44-38(47)30-20-28(55-35-23-33(25-14-9-7-10-15-25)43-34-22-27(53-4)18-19-29(34)35)21-31(30)39(48)45-36(24(2)3)40(49)46-37(42(52)54-5)26-16-11-8-12-17-26/h7,9-10,14-15,18-19,21-24,26,28,30,32,36-37H,6,8,11-13,16-17,20H2,1-5H3,(H,44,47)(H,45,48)(H,46,49)(H,50,51)/t28-,30-,32-,36-,37-/m0/s1
InChIKeyKYRGQIVRUVJEGX-RORCCQCLSA-N
XLogP5.35
TPSA182.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.90
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid?
The IUPAC name of (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid (CID 11308712) is (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid is CCC[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-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid?
The InChIKey is KYRGQIVRUVJEGX-RORCCQCLSA-N. The full InChI is InChI=1S/C42H52N4O9/c1-6-13-32(41(50)51)44-38(47)30-20-28(55-35-23-33(25-14-9-7-10-15-25)43-34-22-27(53-4)18-19-29(34)35)21-31(30)39(48)45-36(24(2)3)40(49)46-37(42(52)54-5)26-16-11-8-12-17-26/h7,9-10,14-15,18-19,21-24,26,28,30,32,36-37H,6,8,11-13,16-17,20H2,1-5H3,(H,44,47)(H,45,48)(H,46,49)(H,50,51)/t28-,30-,32-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid?
(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid has a molecular weight of 756.90 g/mol, XLogP of 5.35, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-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]pentanoic acid is sourced from PubChem (CID 11308712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).