(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane

C31H53N9O6S5 — CID 167689200

About (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane

(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane (PubChem CID 167689200) has the molecular formula C31H53N9O6S5 and a molecular weight of 808.16 g/mol. Its IUPAC name is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
• PubChem CID: 167689200
• Molecular Formula: C31H53N9O6S5
• Molecular Weight: 808.16 g/mol
• Exact Mass: 807.27
• IUPAC Name: (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
• SMILES: CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O.S.S.S.S
• InChI: InChI=1S/C31H45N9O6S.4H2S/c1-17(2)15-22-28(45)38-21(10-6-7-13-34-25(42)16-23(29(46)39-22)36-18(3)41)27(44)37-20(11-8-14-35-31(32)33)26(43)30-40-19-9-4-5-12-24(19)47-30;;;;/h4-5,9,12,17,20-23H,6-8,10-11,13-16H2,1-3H3,(H,34,42)(H,36,41)(H,37,44)(H,38,45)(H,39,46)(H4,32,33,35);4*1H2/t20-,21-,22-,23-;;;;/m0..../s1
• InChIKey: WRESWUJQUHIWBA-UKADTRQXSA-N
• XLogP: 0.68
• TPSA: 239.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.16
LogP ≤ 5	0.68
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 (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The IUPAC name of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane (CID 167689200) is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane.

What is the SMILES notation for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The canonical SMILES for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane is CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O.S.S.S.S.

What is the InChIKey of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The InChIKey is WRESWUJQUHIWBA-UKADTRQXSA-N. The full InChI is InChI=1S/C31H45N9O6S.4H2S/c1-17(2)15-22-28(45)38-21(10-6-7-13-34-25(42)16-23(29(46)39-22)36-18(3)41)27(44)37-20(11-8-14-35-31(32)33)26(43)30-40-19-9-4-5-12-24(19)47-30;;;;/h4-5,9,12,17,20-23H,6-8,10-11,13-16H2,1-3H3,(H,34,42)(H,36,41)(H,37,44)(H,38,45)(H,39,46)(H4,32,33,35);4*1H2/t20-,21-,22-,23-;;;;/m0..../s1.

What are the key properties of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane has a molecular weight of 808.16 g/mol, XLogP of 0.68, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane is sourced from PubChem (CID 167689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).