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

C38H44ClN7O6 — CID 171490243

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

tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171490243) has the molecular formula C38H44ClN7O6 and a molecular weight of 730.27 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171490243
• Molecular Formula: C38H44ClN7O6
• Molecular Weight: 730.27 g/mol
• Exact Mass: 729.30
• IUPAC Name: tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4cc(CNCCO)ccn4)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H44ClN7O6/c1-23-27(7-6-8-29(23)44-35(49)31-19-24(13-15-41-31)20-40-17-18-47)34-33(39)28(14-16-42-34)30-11-9-25(36(45-30)51-5)21-46(37(50)52-38(2,3)4)22-26-10-12-32(48)43-26/h6-9,11,13-16,19,26,40,47H,10,12,17-18,20-22H2,1-5H3,(H,43,48)(H,44,49)/t26-/m0/s1
• InChIKey: SELBLXHXKPTEEP-SANMLTNESA-N
• XLogP: 5.53
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.27
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171490243) is tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4cc(CNCCO)ccn4)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

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

The InChIKey is SELBLXHXKPTEEP-SANMLTNESA-N. The full InChI is InChI=1S/C38H44ClN7O6/c1-23-27(7-6-8-29(23)44-35(49)31-19-24(13-15-41-31)20-40-17-18-47)34-33(39)28(14-16-42-34)30-11-9-25(36(45-30)51-5)21-46(37(50)52-38(2,3)4)22-26-10-12-32(48)43-26/h6-9,11,13-16,19,26,40,47H,10,12,17-18,20-22H2,1-5H3,(H,43,48)(H,44,49)/t26-/m0/s1.

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

tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 730.27 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-chloro-2-[3-[[4-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171490243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).