3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid

C30H34N8O7S — CID 175008406

IUPAC3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid
SMILESCn1c2nc(CCc3ccn(C(=O)O)n3)sc2c2cnn(Cc3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)c(=O)c21
InChIInChI=1S/C30H34N8O7S/c1-29(2,3)44-27(42)38(28(43)45-30(4,5)6)20-10-8-9-18(32-20)16-37-25(39)22-19(15-31-37)23-24(35(22)7)33-21(46-23)12-11-17-13-14-36(34-17)26(40)41/h8-10,13-15H,11-12,16H2,1-7H3,(H,40,41)
InChIKeyQCNZCAQZGPEQAI-UHFFFAOYSA-N
MW650.72 g/mol
LogP4.97
Rot. Bonds6

About 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid

3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid (PubChem CID 175008406) has the molecular formula C30H34N8O7S and a molecular weight of 650.72 g/mol. Its IUPAC name is 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid
PubChem CID175008406
Molecular FormulaC30H34N8O7S
Molecular Weight650.72 g/mol
Exact Mass650.23
IUPAC Name3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid
SMILESCn1c2nc(CCc3ccn(C(=O)O)n3)sc2c2cnn(Cc3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)c(=O)c21
InChIInChI=1S/C30H34N8O7S/c1-29(2,3)44-27(42)38(28(43)45-30(4,5)6)20-10-8-9-18(32-20)16-37-25(39)22-19(15-31-37)23-24(35(22)7)33-21(46-23)12-11-17-13-14-36(34-17)26(40)41/h8-10,13-15H,11-12,16H2,1-7H3,(H,40,41)
InChIKeyQCNZCAQZGPEQAI-UHFFFAOYSA-N
XLogP4.97
TPSA176.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid?
The IUPAC name of 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid (CID 175008406) is 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid is Cn1c2nc(CCc3ccn(C(=O)O)n3)sc2c2cnn(Cc3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)c(=O)c21.
What is the InChIKey of 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid?
The InChIKey is QCNZCAQZGPEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O7S/c1-29(2,3)44-27(42)38(28(43)45-30(4,5)6)20-10-8-9-18(32-20)16-37-25(39)22-19(15-31-37)23-24(35(22)7)33-21(46-23)12-11-17-13-14-36(34-17)26(40)41/h8-10,13-15H,11-12,16H2,1-7H3,(H,40,41).
What are the key properties of 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid?
3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[10-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]ethyl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 175008406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).