N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C32H60N8O7S — CID 118175483

About N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 118175483) has the molecular formula C32H60N8O7S and a molecular weight of 700.95 g/mol. Its IUPAC name is N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

• Compound Name: N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
• PubChem CID: 118175483
• Molecular Formula: C32H60N8O7S
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.43
• IUPAC Name: N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
• SMILES: CC(=O)[C@H](CO)NCC(=O)[C@@H](N)CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
• InChI: InChI=1S/C32H60N8O7S/c1-26(42)28(25-41)35-24-29(43)27(33)18-15-16-22-34-31(44)21-17-23-48(46,47)38-32(45)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-30-36-39-40-37-30/h27-28,35,41H,2-25,33H2,1H3,(H,34,44)(H,38,45)(H,36,37,39,40)/t27-,28-/m0/s1
• InChIKey: NNCMGMVALNTDCP-NSOVKSMOSA-N
• XLogP: 2.15
• TPSA: 239.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The IUPAC name of N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 118175483) is N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

What is the SMILES notation for N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The canonical SMILES for N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CC(=O)[C@H](CO)NCC(=O)[C@@H](N)CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.

What is the InChIKey of N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

The InChIKey is NNCMGMVALNTDCP-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H60N8O7S/c1-26(42)28(25-41)35-24-29(43)27(33)18-15-16-22-34-31(44)21-17-23-48(46,47)38-32(45)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-30-36-39-40-37-30/h27-28,35,41H,2-25,33H2,1H3,(H,34,44)(H,38,45)(H,36,37,39,40)/t27-,28-/m0/s1.

What are the key properties of N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?

N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 700.95 g/mol, XLogP of 2.15, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 118175483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).