3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid

C34H35N5O4S — CID 25270219

IUPAC3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
SMILESCc1nccnc1-c1ccc2c3c(ccc2n1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C34H35N5O4S/c1-19-28(36-15-14-35-19)24-13-10-21-23(37-24)12-11-22-29(21)39(33(42)43-34(2,3)4)17-16-38-25-18-26(32(40)41)44-31(25)27(30(22)38)20-8-6-5-7-9-20/h10-15,18,20H,5-9,16-17H2,1-4H3,(H,40,41)
InChIKeyHBLWBDQYFWEPBQ-UHFFFAOYSA-N
MW609.75 g/mol
LogP8.18
Rot. Bonds3

About 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid

3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid (PubChem CID 25270219) has the molecular formula C34H35N5O4S and a molecular weight of 609.75 g/mol. Its IUPAC name is 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
PubChem CID25270219
Molecular FormulaC34H35N5O4S
Molecular Weight609.75 g/mol
Exact Mass609.24
IUPAC Name3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
SMILESCc1nccnc1-c1ccc2c3c(ccc2n1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C34H35N5O4S/c1-19-28(36-15-14-35-19)24-13-10-21-23(37-24)12-11-22-29(21)39(33(42)43-34(2,3)4)17-16-38-25-18-26(32(40)41)44-31(25)27(30(22)38)20-8-6-5-7-9-20/h10-15,18,20H,5-9,16-17H2,1-4H3,(H,40,41)
InChIKeyHBLWBDQYFWEPBQ-UHFFFAOYSA-N
XLogP8.18
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid (CID 25270219) is 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid is Cc1nccnc1-c1ccc2c3c(ccc2n1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3C(=O)OC(C)(C)C.
What is the InChIKey of 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
The InChIKey is HBLWBDQYFWEPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4S/c1-19-28(36-15-14-35-19)24-13-10-21-23(37-24)12-11-22-29(21)39(33(42)43-34(2,3)4)17-16-38-25-18-26(32(40)41)44-31(25)27(30(22)38)20-8-6-5-7-9-20/h10-15,18,20H,5-9,16-17H2,1-4H3,(H,40,41).
What are the key properties of 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid?
3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid has a molecular weight of 609.75 g/mol, XLogP of 8.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid is sourced from PubChem (CID 25270219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).