N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide

C30H40N6O6S — CID 167620918

About N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide

N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide (PubChem CID 167620918) has the molecular formula C30H40N6O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide
• PubChem CID: 167620918
• Molecular Formula: C30H40N6O6S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.27
• IUPAC Name: N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide
• SMILES: CC(=O)N[C@H]1CC(=O)CCCCC[C@@H](C(=O)C[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)CNC1=O
• InChI: InChI=1S/C30H40N6O6S/c1-18(31)32-14-8-9-20(28(41)30-36-23-12-6-7-13-26(23)43-30)15-25(39)22-11-5-3-4-10-21(38)16-24(34-19(2)37)29(42)33-17-27(40)35-22/h6-7,12-13,20,22,24H,3-5,8-11,14-17H2,1-2H3,(H2,31,32)(H,33,42)(H,34,37)(H,35,40)/t20-,22+,24+/m1/s1
• InChIKey: GPSXTIXQNAYVEV-SFLYRZDNSA-N
• XLogP: 2.24
• TPSA: 189.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
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 N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide?

The IUPAC name of N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide (CID 167620918) is N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide.

What is the SMILES notation for N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide?

The canonical SMILES for N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide is CC(=O)N[C@H]1CC(=O)CCCCC[C@@H](C(=O)C[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)CNC1=O.

What is the InChIKey of N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide?

The InChIKey is GPSXTIXQNAYVEV-SFLYRZDNSA-N. The full InChI is InChI=1S/C30H40N6O6S/c1-18(31)32-14-8-9-20(28(41)30-36-23-12-6-7-13-26(23)43-30)15-25(39)22-11-5-3-4-10-21(38)16-24(34-19(2)37)29(42)33-17-27(40)35-22/h6-7,12-13,20,22,24H,3-5,8-11,14-17H2,1-2H3,(H2,31,32)(H,33,42)(H,34,37)(H,35,40)/t20-,22+,24+/m1/s1.

What are the key properties of N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide?

N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide has a molecular weight of 612.75 g/mol, XLogP of 2.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide is sourced from PubChem (CID 167620918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).