(2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide

C42H50N8O5S — CID 165062131

About (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide

(2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide (PubChem CID 165062131) has the molecular formula C42H50N8O5S and a molecular weight of 778.98 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide
• PubChem CID: 165062131
• Molecular Formula: C42H50N8O5S
• Molecular Weight: 778.98 g/mol
• Exact Mass: 778.36
• IUPAC Name: (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C42H50N8O5S/c1-25(2)20-34(49-40(55)35(47-26(3)51)22-29-24-46-31-15-8-7-14-30(29)31)36(52)23-28(21-27-12-5-4-6-13-27)39(54)48-33(17-11-19-45-42(43)44)38(53)41-50-32-16-9-10-18-37(32)56-41/h4-10,12-16,18,24-25,28,33-35,46H,11,17,19-23H2,1-3H3,(H,47,51)(H,48,54)(H,49,55)(H4,43,44,45)/t28-,33+,34+,35+/m1/s1
• InChIKey: WLBZCWUIOIIORH-FXLHSRMHSA-N
• XLogP: 4.60
• TPSA: 214.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.98
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
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 (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide?

The IUPAC name of (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide (CID 165062131) is (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide?

The InChIKey is WLBZCWUIOIIORH-FXLHSRMHSA-N. The full InChI is InChI=1S/C42H50N8O5S/c1-25(2)20-34(49-40(55)35(47-26(3)51)22-29-24-46-31-15-8-7-14-30(29)31)36(52)23-28(21-27-12-5-4-6-13-27)39(54)48-33(17-11-19-45-42(43)44)38(53)41-50-32-16-9-10-18-37(32)56-41/h4-10,12-16,18,24-25,28,33-35,46H,11,17,19-23H2,1-3H3,(H,47,51)(H,48,54)(H,49,55)(H4,43,44,45)/t28-,33+,34+,35+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide?

(2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide has a molecular weight of 778.98 g/mol, XLogP of 4.60, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-7-methyl-4-oxooctanamide is sourced from PubChem (CID 165062131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).