trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide

C30H44N8O5S — CID 167603244

About trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide

trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide (PubChem CID 167603244) has the molecular formula C30H44N8O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide.

Molecular Properties

• Compound Name: trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
• PubChem CID: 167603244
• Molecular Formula: C30H44N8O5S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.32
• IUPAC Name: trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCCC(=O)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC1=O
• InChI: InChI=1S/C30H44N8O5S/c1-17(2)15-22-27(42)37-23(16-18(39)9-4-3-5-10-19(31)26(41)36-22)28(43)35-21(12-8-14-34-30(32)33)25(40)29-38-20-11-6-7-13-24(20)44-29/h6-7,11,13,17,19,21-23H,3-5,8-10,12,14-16,31H2,1-2H3,(H,35,43)(H,36,41)(H,37,42)(H4,32,33,34)/t19-,21-,22-,23?/m0/s1
• InChIKey: KAFXUXVKGAQGIQ-CLONRYIISA-N
• XLogP: 1.28
• TPSA: 224.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
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 trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide?

The IUPAC name of trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide (CID 167603244) is trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide.

What is the SMILES notation for trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide?

The canonical SMILES for trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCCC(=O)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC1=O.

What is the InChIKey of trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide?

The InChIKey is KAFXUXVKGAQGIQ-CLONRYIISA-N. The full InChI is InChI=1S/C30H44N8O5S/c1-17(2)15-22-27(42)37-23(16-18(39)9-4-3-5-10-19(31)26(41)36-22)28(43)35-21(12-8-14-34-30(32)33)25(40)29-38-20-11-6-7-13-24(20)44-29/h6-7,11,13,17,19,21-23H,3-5,8-10,12,14-16,31H2,1-2H3,(H,35,43)(H,36,41)(H,37,42)(H4,32,33,34)/t19-,21-,22-,23?/m0/s1.

What are the key properties of trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide?

trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 1.28, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide is sourced from PubChem (CID 167603244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).