tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C27H38N4O5 — CID 54035221

About tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54035221) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 54035221
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(CCCc1cccnc1)[C@H](C)C(N)=O
• InChI: InChI=1S/C27H38N4O5/c1-17-13-21(32)14-18(2)22(17)15-23(30-26(35)36-27(4,5)6)25(34)31(19(3)24(28)33)12-8-10-20-9-7-11-29-16-20/h7,9,11,13-14,16,19,23,32H,8,10,12,15H2,1-6H3,(H2,28,33)(H,30,35)/t19-,23?/m1/s1
• InChIKey: LILMQHWEPHZFCQ-HWYAHNCWSA-N
• XLogP: 3.18
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 54035221) is tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(CCCc1cccnc1)[C@H](C)C(N)=O.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LILMQHWEPHZFCQ-HWYAHNCWSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-17-13-21(32)14-18(2)22(17)15-23(30-26(35)36-27(4,5)6)25(34)31(19(3)24(28)33)12-8-10-20-9-7-11-29-16-20/h7,9,11,13-14,16,19,23,32H,8,10,12,15H2,1-6H3,(H2,28,33)(H,30,35)/t19-,23?/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 498.62 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54035221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).