[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate

C68H96N16O14 — CID 158385840

About [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate

[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate (PubChem CID 158385840) has the molecular formula C68H96N16O14 and a molecular weight of 1361.61 g/mol. Its IUPAC name is [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate.

Molecular Properties

• Compound Name: [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate
• PubChem CID: 158385840
• Molecular Formula: C68H96N16O14
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.73
• IUPAC Name: [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)NCCC)n2)cc1)C(C(=O)N(C)CCCCO[N+](=O)[O-])C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2COC(=O)NCCC)cc1)C(C(=O)N(C)CCCCO[N+](=O)[O-])C(C)C
• InChI: InChI=1S/2C34H48N8O7/c1-6-8-15-30(43)40(31(25(3)4)33(44)39(5)21-11-12-22-49-42(46)47)23-26-16-18-27(19-17-26)28-13-9-10-14-29(28)32-36-37-38-41(32)24-48-34(45)35-20-7-2;1-6-8-15-30(43)40(31(25(3)4)33(44)39(5)21-11-12-22-49-42(46)47)23-26-16-18-27(19-17-26)28-13-9-10-14-29(28)32-36-38-41(37-32)24-48-34(45)35-20-7-2/h2*9-10,13-14,16-19,25,31H,6-8,11-12,15,20-24H2,1-5H3,(H,35,45)
• InChIKey: GWJCHASIOQQDMW-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 349.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.61
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate?

The IUPAC name of [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate (CID 158385840) is [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate.

What is the SMILES notation for [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate?

The canonical SMILES for [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)NCCC)n2)cc1)C(C(=O)N(C)CCCCO[N+](=O)[O-])C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2COC(=O)NCCC)cc1)C(C(=O)N(C)CCCCO[N+](=O)[O-])C(C)C.

What is the InChIKey of [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate?

The InChIKey is GWJCHASIOQQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H48N8O7/c1-6-8-15-30(43)40(31(25(3)4)33(44)39(5)21-11-12-22-49-42(46)47)23-26-16-18-27(19-17-26)28-13-9-10-14-29(28)32-36-37-38-41(32)24-48-34(45)35-20-7-2;1-6-8-15-30(43)40(31(25(3)4)33(44)39(5)21-11-12-22-49-42(46)47)23-26-16-18-27(19-17-26)28-13-9-10-14-29(28)32-36-38-41(37-32)24-48-34(45)35-20-7-2/h2*9-10,13-14,16-19,25,31H,6-8,11-12,15,20-24H2,1-5H3,(H,35,45).

What are the key properties of [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate?

[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate has a molecular weight of 1361.61 g/mol, XLogP of 10.18, 40 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl N-propylcarbamate;[5-[2-[4-[[[3-methyl-1-[methyl(4-nitrooxybutyl)amino]-1-oxobutan-2-yl]-pentanoylamino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 158385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).