2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid

C32H33N5O6 — CID 22669263

IUPAC2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid
SMILESCn1cc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(OCC(=O)O)ccc21
InChIInChI=1S/C32H33N5O6/c1-36-16-21(24-15-23(8-10-27(24)36)43-18-29(38)39)14-26(30(33)40)35-32(41)19-7-9-28-25(13-19)34-31(20-11-12-42-17-20)37(28)22-5-3-2-4-6-22/h7-13,15-17,22,26H,2-6,14,18H2,1H3,(H2,33,40)(H,35,41)(H,38,39)
InChIKeyRODRBOHDJKECOH-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.58
Rot. Bonds10

About 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid

2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid (PubChem CID 22669263) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid
PubChem CID22669263
Molecular FormulaC32H33N5O6
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid
SMILESCn1cc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(OCC(=O)O)ccc21
InChIInChI=1S/C32H33N5O6/c1-36-16-21(24-15-23(8-10-27(24)36)43-18-29(38)39)14-26(30(33)40)35-32(41)19-7-9-28-25(13-19)34-31(20-11-12-42-17-20)37(28)22-5-3-2-4-6-22/h7-13,15-17,22,26H,2-6,14,18H2,1H3,(H2,33,40)(H,35,41)(H,38,39)
InChIKeyRODRBOHDJKECOH-UHFFFAOYSA-N
XLogP4.58
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid (CID 22669263) is 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid is Cn1cc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(OCC(=O)O)ccc21.
What is the InChIKey of 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid?
The InChIKey is RODRBOHDJKECOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-36-16-21(24-15-23(8-10-27(24)36)43-18-29(38)39)14-26(30(33)40)35-32(41)19-7-9-28-25(13-19)34-31(20-11-12-42-17-20)37(28)22-5-3-2-4-6-22/h7-13,15-17,22,26H,2-6,14,18H2,1H3,(H2,33,40)(H,35,41)(H,38,39).
What are the key properties of 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid?
2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid has a molecular weight of 583.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 22669263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).