(4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide

C39H50N8O7S — CID 167600374

About (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide

(4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide (PubChem CID 167600374) has the molecular formula C39H50N8O7S and a molecular weight of 774.95 g/mol. Its IUPAC name is (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide
• PubChem CID: 167600374
• Molecular Formula: C39H50N8O7S
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.35
• IUPAC Name: (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide
• SMILES: CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C39H50N8O7S/c1-23(2)20-30-36(51)46-32(38(53)44-29(11-9-18-41-24(3)40)35(50)39-47-28-10-5-6-12-33(28)55-39)22-34(49)42-17-7-8-19-54-27-15-13-26(14-16-27)21-31(37(52)45-30)43-25(4)48/h5-8,10,12-16,23,29-32H,9,11,17-22H2,1-4H3,(H2,40,41)(H,42,49)(H,43,48)(H,44,53)(H,45,52)(H,46,51)/b8-7-/t29-,30-,31-,32-/m0/s1
• InChIKey: NYDGWHTYZBPGNU-PCFYZJKNSA-N
• XLogP: 2.34
• TPSA: 223.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide?

The IUPAC name of (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide (CID 167600374) is (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide.

What is the SMILES notation for (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide?

The canonical SMILES for (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide is CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide?

The InChIKey is NYDGWHTYZBPGNU-PCFYZJKNSA-N. The full InChI is InChI=1S/C39H50N8O7S/c1-23(2)20-30-36(51)46-32(38(53)44-29(11-9-18-41-24(3)40)35(50)39-47-28-10-5-6-12-33(28)55-39)22-34(49)42-17-7-8-19-54-27-15-13-26(14-16-27)21-31(37(52)45-30)43-25(4)48/h5-8,10,12-16,23,29-32H,9,11,17-22H2,1-4H3,(H2,40,41)(H,42,49)(H,43,48)(H,44,53)(H,45,52)(H,46,51)/b8-7-/t29-,30-,31-,32-/m0/s1.

What are the key properties of (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide?

(4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide has a molecular weight of 774.95 g/mol, XLogP of 2.34, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide is sourced from PubChem (CID 167600374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).