methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate

C39H44N4O4 — CID 175396470

About methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate (PubChem CID 175396470) has the molecular formula C39H44N4O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate
• PubChem CID: 175396470
• Molecular Formula: C39H44N4O4
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.34
• IUPAC Name: methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate
• SMILES: COC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCN(C(=O)C2=CC=CC=CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C39H44N4O4/c1-30(2)35(37(45)47-4)40(3)38(46)42-26-17-25-41(28-29-42)36(44)34-24-15-8-16-27-43(34)39(31-18-9-5-10-19-31,32-20-11-6-12-21-32)33-22-13-7-14-23-33/h5-16,18-24,27,30,35H,17,25-26,28-29H2,1-4H3/t35-/m0/s1
• InChIKey: ZJCOXWFLRXZJIF-DHUJRADRSA-N
• XLogP: 6.03
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate (CID 175396470) is methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCN(C(=O)C2=CC=CC=CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate?

The InChIKey is ZJCOXWFLRXZJIF-DHUJRADRSA-N. The full InChI is InChI=1S/C39H44N4O4/c1-30(2)35(37(45)47-4)40(3)38(46)42-26-17-25-41(28-29-42)36(44)34-24-15-8-16-27-43(34)39(31-18-9-5-10-19-31,32-20-11-6-12-21-32)33-22-13-7-14-23-33/h5-16,18-24,27,30,35H,17,25-26,28-29H2,1-4H3/t35-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate?

methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate has a molecular weight of 632.81 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[methyl-[4-(1-tritylazepine-2-carbonyl)-1,4-diazepane-1-carbonyl]amino]butanoate is sourced from PubChem (CID 175396470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).