N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide

C40H40N6O — CID 77171600

About N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide

N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide (PubChem CID 77171600) has the molecular formula C40H40N6O and a molecular weight of 620.80 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
• PubChem CID: 77171600
• Molecular Formula: C40H40N6O
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.33
• IUPAC Name: N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(C)CN
• InChI: InChI=1S/C40H40N6O/c1-3-15-38(47)45(30(2)28-41)29-31-24-26-32(27-25-31)36-22-13-14-23-37(36)39-42-43-44-46(39)40(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-14,16-27,30H,3,15,28-29,41H2,1-2H3
• InChIKey: CKYJCLPVXQNIAZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide?

The IUPAC name of N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide (CID 77171600) is N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide.

What is the SMILES notation for N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide?

The canonical SMILES for N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(C)CN.

What is the InChIKey of N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide?

The InChIKey is CKYJCLPVXQNIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O/c1-3-15-38(47)45(30(2)28-41)29-31-24-26-32(27-25-31)36-22-13-14-23-37(36)39-42-43-44-46(39)40(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-14,16-27,30H,3,15,28-29,41H2,1-2H3.

What are the key properties of N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide?

N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide has a molecular weight of 620.80 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 77171600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).