tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C44H53ClN8O7 — CID 171490280

About tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171490280) has the molecular formula C44H53ClN8O7 and a molecular weight of 841.41 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171490280
• Molecular Formula: C44H53ClN8O7
• Molecular Weight: 841.41 g/mol
• Exact Mass: 840.37
• IUPAC Name: tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2C)cc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C44H53ClN8O7/c1-26-32(9-8-10-34(26)50-41(56)36-21-29(37(58-6)23-48-36)22-47-30-16-19-52(20-17-30)27(2)54)40-39(45)33(15-18-46-40)35-13-11-28(42(51-35)59-7)24-53(43(57)60-44(3,4)5)25-31-12-14-38(55)49-31/h8-11,13,15,18,21,23,30-31,47H,12,14,16-17,19-20,22,24-25H2,1-7H3,(H,49,55)(H,50,56)/t31-/m0/s1
• InChIKey: PCCRSIAMINYLKG-HKBQPEDESA-N
• XLogP: 6.55
• TPSA: 177.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.41
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171490280) is tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2C)cc1CNC1CCN(C(C)=O)CC1.

What is the InChIKey of tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is PCCRSIAMINYLKG-HKBQPEDESA-N. The full InChI is InChI=1S/C44H53ClN8O7/c1-26-32(9-8-10-34(26)50-41(56)36-21-29(37(58-6)23-48-36)22-47-30-16-19-52(20-17-30)27(2)54)40-39(45)33(15-18-46-40)35-13-11-28(42(51-35)59-7)24-53(43(57)60-44(3,4)5)25-31-12-14-38(55)49-31/h8-11,13,15,18,21,23,30-31,47H,12,14,16-17,19-20,22,24-25H2,1-7H3,(H,49,55)(H,50,56)/t31-/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 841.41 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171490280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).