N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide

C47H61N5O7Si — CID 140508542

About N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide

N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide (PubChem CID 140508542) has the molecular formula C47H61N5O7Si and a molecular weight of 836.12 g/mol. Its IUPAC name is N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide
• PubChem CID: 140508542
• Molecular Formula: C47H61N5O7Si
• Molecular Weight: 836.12 g/mol
• Exact Mass: 835.43
• IUPAC Name: N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC1=O
• InChI: InChI=1S/C47H61N5O7Si/c1-8-47(7)45(58)50-39(31-34-26-28-35(29-27-34)48-33(3)53)44(57)52-30-18-24-40(52)43(56)49-38(42(55)51-47)23-16-11-17-25-41(54)32(2)59-60(46(4,5)6,36-19-12-9-13-20-36)37-21-14-10-15-22-37/h9-10,12-15,17,19-22,25-29,32,38-40H,8,11,16,18,23-24,30-31H2,1-7H3,(H,48,53)(H,49,56)(H,50,58)(H,51,55)/b25-17+/t32-,38-,39-,40+,47-/m0/s1
• InChIKey: VATUBWNJKVCRSR-CIWWGEJBSA-N
• XLogP: 4.71
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.12
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide (CID 140508542) is N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide is CC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC1=O.

What is the InChIKey of N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide?

The InChIKey is VATUBWNJKVCRSR-CIWWGEJBSA-N. The full InChI is InChI=1S/C47H61N5O7Si/c1-8-47(7)45(58)50-39(31-34-26-28-35(29-27-34)48-33(3)53)44(57)52-30-18-24-40(52)43(56)49-38(42(55)51-47)23-16-11-17-25-41(54)32(2)59-60(46(4,5)6,36-19-12-9-13-20-36)37-21-14-10-15-22-37/h9-10,12-15,17,19-22,25-29,32,38-40H,8,11,16,18,23-24,30-31H2,1-7H3,(H,48,53)(H,49,56)(H,50,58)(H,51,55)/b25-17+/t32-,38-,39-,40+,47-/m0/s1.

What are the key properties of N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide?

N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide has a molecular weight of 836.12 g/mol, XLogP of 4.71, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 140508542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).