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

C31H45N7O5S — CID 167706622

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

(2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide (PubChem CID 167706622) has the molecular formula C31H45N7O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
• PubChem CID: 167706622
• Molecular Formula: C31H45N7O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.32
• IUPAC Name: (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C)CCCCCC(=O)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC1=O
• InChI: InChI=1S/C31H45N7O5S/c1-18(2)16-23-28(42)37-24(17-20(39)11-6-4-5-10-19(3)27(41)36-23)29(43)35-22(13-9-15-34-31(32)33)26(40)30-38-21-12-7-8-14-25(21)44-30/h7-8,12,14,18-19,22-24H,4-6,9-11,13,15-17H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)(H4,32,33,34)/t19-,22-,23-,24-/m0/s1
• InChIKey: JUXOBRXYOGKHDL-HCUBDLJJSA-N
• XLogP: 2.59
• TPSA: 198.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide (CID 167706622) is (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide.

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

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

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

The InChIKey is JUXOBRXYOGKHDL-HCUBDLJJSA-N. The full InChI is InChI=1S/C31H45N7O5S/c1-18(2)16-23-28(42)37-24(17-20(39)11-6-4-5-10-19(3)27(41)36-23)29(43)35-22(13-9-15-34-31(32)33)26(40)30-38-21-12-7-8-14-25(21)44-30/h7-8,12,14,18-19,22-24H,4-6,9-11,13,15-17H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)(H4,32,33,34)/t19-,22-,23-,24-/m0/s1.

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

(2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 2.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide is sourced from PubChem (CID 167706622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).