(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid

C35H46N2O4S — CID 11956563

IUPAC(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
SMILESCC(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(OC4CCC(C(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)O)s1
InChIInChI=1S/C35H46N2O4S/c1-21(2)24-9-12-26(13-10-24)41-27-14-11-25-18-31(36-30(29(25)19-27)17-23-7-5-6-8-23)34(38)37-32(35(39)40)20-28-15-16-33(42-28)22(3)4/h11,14-16,18-19,21-24,26,32H,5-10,12-13,17,20H2,1-4H3,(H,37,38)(H,39,40)/t24?,26?,32-/m0/s1
InChIKeyCNXBSVNGDXXYAX-OWXYMYPRSA-N
MW590.83 g/mol
LogP8.17
Rot. Bonds11

About (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid

(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid (PubChem CID 11956563) has the molecular formula C35H46N2O4S and a molecular weight of 590.83 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
PubChem CID11956563
Molecular FormulaC35H46N2O4S
Molecular Weight590.83 g/mol
Exact Mass590.32
IUPAC Name(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
SMILESCC(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(OC4CCC(C(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)O)s1
InChIInChI=1S/C35H46N2O4S/c1-21(2)24-9-12-26(13-10-24)41-27-14-11-25-18-31(36-30(29(25)19-27)17-23-7-5-6-8-23)34(38)37-32(35(39)40)20-28-15-16-33(42-28)22(3)4/h11,14-16,18-19,21-24,26,32H,5-10,12-13,17,20H2,1-4H3,(H,37,38)(H,39,40)/t24?,26?,32-/m0/s1
InChIKeyCNXBSVNGDXXYAX-OWXYMYPRSA-N
XLogP8.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid (CID 11956563) is (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid is CC(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(OC4CCC(C(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)O)s1.
What is the InChIKey of (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The InChIKey is CNXBSVNGDXXYAX-OWXYMYPRSA-N. The full InChI is InChI=1S/C35H46N2O4S/c1-21(2)24-9-12-26(13-10-24)41-27-14-11-25-18-31(36-30(29(25)19-27)17-23-7-5-6-8-23)34(38)37-32(35(39)40)20-28-15-16-33(42-28)22(3)4/h11,14-16,18-19,21-24,26,32H,5-10,12-13,17,20H2,1-4H3,(H,37,38)(H,39,40)/t24?,26?,32-/m0/s1.
What are the key properties of (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid has a molecular weight of 590.83 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 11956563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).