N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C33H62N8O6S — CID 118175481

About N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 118175481) has the molecular formula C33H62N8O6S and a molecular weight of 698.98 g/mol. Its IUPAC name is N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

• Compound Name: N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
• PubChem CID: 118175481
• Molecular Formula: C33H62N8O6S
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.45
• IUPAC Name: N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
• SMILES: CC(=O)[C@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)NCC(=O)C(C)(C)N
• InChI: InChI=1S/C33H62N8O6S/c1-27(42)28(36-26-29(43)33(2,3)34)20-17-18-24-35-31(44)23-19-25-48(46,47)39-32(45)22-16-14-12-10-8-6-4-5-7-9-11-13-15-21-30-37-40-41-38-30/h28,36H,4-26,34H2,1-3H3,(H,35,44)(H,39,45)(H,37,38,40,41)/t28-/m0/s1
• InChIKey: BQQGPYSZGXGUKO-NDEPHWFRSA-N
• XLogP: 3.57
• TPSA: 218.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The IUPAC name of N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 118175481) is N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

What is the SMILES notation for N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The canonical SMILES for N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CC(=O)[C@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)NCC(=O)C(C)(C)N.

What is the InChIKey of N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The InChIKey is BQQGPYSZGXGUKO-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H62N8O6S/c1-27(42)28(36-26-29(43)33(2,3)34)20-17-18-24-35-31(44)23-19-25-48(46,47)39-32(45)22-16-14-12-10-8-6-4-5-7-9-11-13-15-21-30-37-40-41-38-30/h28,36H,4-26,34H2,1-3H3,(H,35,44)(H,39,45)(H,37,38,40,41)/t28-/m0/s1.

What are the key properties of N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 698.98 g/mol, XLogP of 3.57, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 118175481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).