4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid

C42H61N13O8S — CID 155530516

About 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid (PubChem CID 155530516) has the molecular formula C42H61N13O8S and a molecular weight of 908.10 g/mol. Its IUPAC name is 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 155530516
• Molecular Formula: C42H61N13O8S
• Molecular Weight: 908.10 g/mol
• Exact Mass: 907.45
• IUPAC Name: 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2s1
• InChI: InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1
• InChIKey: SVOXYTTZYOSESO-YDPTYEFTSA-N
• XLogP: 0.35
• TPSA: 367.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.10
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid (CID 155530516) is 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2s1.

What is the InChIKey of 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid?

The InChIKey is SVOXYTTZYOSESO-YDPTYEFTSA-N. The full InChI is InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1.

What are the key properties of 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid?

4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid has a molecular weight of 908.10 g/mol, XLogP of 0.35, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 155530516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).