tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C29H34N6O5 — CID 123512175

About tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 123512175) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 123512175
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3c(O)ccc3O)cc2)c1
• InChI: InChI=1S/C29H34N6O5/c1-18-12-24(33-28(39)40-29(3,4)5)32-19(2)23(18)14-30-27(38)22-13-31-34(17-22)15-20-6-8-21(9-7-20)16-35-25(36)10-11-26(35)37/h6-13,17,36-37H,14-16H2,1-5H3,(H,30,38)(H,32,33,39)
• InChIKey: QFTDWFWVZUIMNY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 143.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 123512175) is tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3c(O)ccc3O)cc2)c1.

What is the InChIKey of tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is QFTDWFWVZUIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-18-12-24(33-28(39)40-29(3,4)5)32-19(2)23(18)14-30-27(38)22-13-31-34(17-22)15-20-6-8-21(9-7-20)16-35-25(36)10-11-26(35)37/h6-13,17,36-37H,14-16H2,1-5H3,(H,30,38)(H,32,33,39).

What are the key properties of tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 546.63 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 123512175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).