tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C34H42N6O6 — CID 68560109

About tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 68560109) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 68560109
• Molecular Formula: C34H42N6O6
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.32
• IUPAC Name: tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(=O)c1cccc(NC(=O)NC(CCCN2CCOCC2)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)c1
• InChI: InChI=1S/C34H42N6O6/c1-23(41)24-9-7-10-26(21-24)36-32(43)38-27(13-8-16-40-17-19-45-20-18-40)25-14-15-30(35-22-25)31(42)37-28-11-5-6-12-29(28)39-33(44)46-34(2,3)4/h5-7,9-12,14-15,21-22,27H,8,13,16-20H2,1-4H3,(H,37,42)(H,39,44)(H2,36,38,43)
• InChIKey: FTIJTLKEWQUIIC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 68560109) is tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(=O)c1cccc(NC(=O)NC(CCCN2CCOCC2)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)c1.

What is the InChIKey of tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is FTIJTLKEWQUIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-23(41)24-9-7-10-26(21-24)36-32(43)38-27(13-8-16-40-17-19-45-20-18-40)25-14-15-30(35-22-25)31(42)37-28-11-5-6-12-29(28)39-33(44)46-34(2,3)4/h5-7,9-12,14-15,21-22,27H,8,13,16-20H2,1-4H3,(H,37,42)(H,39,44)(H2,36,38,43).

What are the key properties of tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 630.75 g/mol, XLogP of 5.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 68560109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).