benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

C36H32N6O6 — CID 67031005

IUPACbenzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
SMILESCn1cccc1C(=O)Nc1ccccc1C(=O)Nc1nn(C(=O)OCc2ccccc2)c2cc(C(=O)NC(C)(C)c3ccccc3)oc12
InChIInChI=1S/C36H32N6O6/c1-36(2,24-15-8-5-9-16-24)39-34(45)29-21-28-30(48-29)31(40-42(28)35(46)47-22-23-13-6-4-7-14-23)38-32(43)25-17-10-11-18-26(25)37-33(44)27-19-12-20-41(27)3/h4-21H,22H2,1-3H3,(H,37,44)(H,39,45)(H,38,40,43)
InChIKeyRPHKCYDNOKUVRZ-UHFFFAOYSA-N
MW644.69 g/mol
LogP6.32
Rot. Bonds9

About benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (PubChem CID 67031005) has the molecular formula C36H32N6O6 and a molecular weight of 644.69 g/mol. Its IUPAC name is benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
PubChem CID67031005
Molecular FormulaC36H32N6O6
Molecular Weight644.69 g/mol
Exact Mass644.24
IUPAC Namebenzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
SMILESCn1cccc1C(=O)Nc1ccccc1C(=O)Nc1nn(C(=O)OCc2ccccc2)c2cc(C(=O)NC(C)(C)c3ccccc3)oc12
InChIInChI=1S/C36H32N6O6/c1-36(2,24-15-8-5-9-16-24)39-34(45)29-21-28-30(48-29)31(40-42(28)35(46)47-22-23-13-6-4-7-14-23)38-32(43)25-17-10-11-18-26(25)37-33(44)27-19-12-20-41(27)3/h4-21H,22H2,1-3H3,(H,37,44)(H,39,45)(H,38,40,43)
InChIKeyRPHKCYDNOKUVRZ-UHFFFAOYSA-N
XLogP6.32
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The IUPAC name of benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (CID 67031005) is benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is Cn1cccc1C(=O)Nc1ccccc1C(=O)Nc1nn(C(=O)OCc2ccccc2)c2cc(C(=O)NC(C)(C)c3ccccc3)oc12.
What is the InChIKey of benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The InChIKey is RPHKCYDNOKUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O6/c1-36(2,24-15-8-5-9-16-24)39-34(45)29-21-28-30(48-29)31(40-42(28)35(46)47-22-23-13-6-4-7-14-23)38-32(43)25-17-10-11-18-26(25)37-33(44)27-19-12-20-41(27)3/h4-21H,22H2,1-3H3,(H,37,44)(H,39,45)(H,38,40,43).
What are the key properties of benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate has a molecular weight of 644.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 67031005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).