2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide

C30H41N9O7S — CID 167546997

About 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide

2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide (PubChem CID 167546997) has the molecular formula C30H41N9O7S and a molecular weight of 671.78 g/mol. Its IUPAC name is 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide
• PubChem CID: 167546997
• Molecular Formula: C30H41N9O7S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.28
• IUPAC Name: 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)CC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C30H41N9O7S/c1-16(40)36-21-15-25(43)34-11-5-4-8-18(37-27(45)20(14-24(31)42)38-28(21)46)22(41)13-17(7-6-12-35-30(32)33)26(44)29-39-19-9-2-3-10-23(19)47-29/h2-3,9-10,17-18,20-21H,4-8,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,40)(H,37,45)(H,38,46)(H4,32,33,35)/t17?,18-,20-,21-/m0/s1
• InChIKey: BXNZKXOKHVSOAR-AFUJVPCRSA-N
• XLogP: -0.85
• TPSA: 270.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide?

The IUPAC name of 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide (CID 167546997) is 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide.

What is the SMILES notation for 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide?

The canonical SMILES for 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide is CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)CC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide?

The InChIKey is BXNZKXOKHVSOAR-AFUJVPCRSA-N. The full InChI is InChI=1S/C30H41N9O7S/c1-16(40)36-21-15-25(43)34-11-5-4-8-18(37-27(45)20(14-24(31)42)38-28(21)46)22(41)13-17(7-6-12-35-30(32)33)26(44)29-39-19-9-2-3-10-23(19)47-29/h2-3,9-10,17-18,20-21H,4-8,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,40)(H,37,45)(H,38,46)(H4,32,33,35)/t17?,18-,20-,21-/m0/s1.

What are the key properties of 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide?

2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide has a molecular weight of 671.78 g/mol, XLogP of -0.85, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide is sourced from PubChem (CID 167546997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).