(2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide

C32H47N9O6S — CID 155436627

About (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide

(2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide (PubChem CID 155436627) has the molecular formula C32H47N9O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
• PubChem CID: 155436627
• Molecular Formula: C32H47N9O6S
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.34
• IUPAC Name: (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
• SMILES: CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C32H47N9O6S/c1-18(2)17-24-30(47)39-22(10-6-7-15-35-26(43)14-13-23(29(46)40-24)37-19(3)42)28(45)38-21(11-8-16-36-32(33)34)27(44)31-41-20-9-4-5-12-25(20)48-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17H2,1-3H3,(H,35,43)(H,37,42)(H,38,45)(H,39,47)(H,40,46)(H4,33,34,36)/t21?,22-,23-,24-/m0/s1
• InChIKey: BLUASZKOPANYKY-NSBVFQKPSA-N
• XLogP: 0.62
• TPSA: 239.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?

The IUPAC name of (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide (CID 155436627) is (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide.

What is the SMILES notation for (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?

The canonical SMILES for (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide is CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?

The InChIKey is BLUASZKOPANYKY-NSBVFQKPSA-N. The full InChI is InChI=1S/C32H47N9O6S/c1-18(2)17-24-30(47)39-22(10-6-7-15-35-26(43)14-13-23(29(46)40-24)37-19(3)42)28(45)38-21(11-8-16-36-32(33)34)27(44)31-41-20-9-4-5-12-25(20)48-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17H2,1-3H3,(H,35,43)(H,37,42)(H,38,45)(H,39,47)(H,40,46)(H4,33,34,36)/t21?,22-,23-,24-/m0/s1.

What are the key properties of (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide?

(2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide has a molecular weight of 685.85 g/mol, XLogP of 0.62, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide is sourced from PubChem (CID 155436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).