2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C35H50N12O8 — CID 172564670

About 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 172564670) has the molecular formula C35H50N12O8 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 172564670
• Molecular Formula: C35H50N12O8
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.39
• IUPAC Name: 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: CCCCC(NC(C)=O)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C35H50N12O8/c1-3-4-9-25(44-20(2)48)31(52)41-17-29(49)45-28(14-22-16-38-19-43-22)34(55)47-27(13-21-15-40-24-10-6-5-8-23(21)24)33(54)46-26(11-7-12-39-35(36)37)32(53)42-18-30(50)51/h5-6,8,10,15-16,19,25-28,40H,3-4,7,9,11-14,17-18H2,1-2H3,(H,38,43)(H,41,52)(H,42,53)(H,44,48)(H,45,49)(H,46,54)(H,47,55)(H,50,51)(H4,36,37,39)/t25?,26?,27-,28?/m0/s1
• InChIKey: ZWAFNGFQIZDFEK-MGDPKONKSA-N
• XLogP: -1.80
• TPSA: 320.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	11
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 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 172564670) is 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is CCCCC(NC(C)=O)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is ZWAFNGFQIZDFEK-MGDPKONKSA-N. The full InChI is InChI=1S/C35H50N12O8/c1-3-4-9-25(44-20(2)48)31(52)41-17-29(49)45-28(14-22-16-38-19-43-22)34(55)47-27(13-21-15-40-24-10-6-5-8-23(21)24)33(54)46-26(11-7-12-39-35(36)37)32(53)42-18-30(50)51/h5-6,8,10,15-16,19,25-28,40H,3-4,7,9,11-14,17-18H2,1-2H3,(H,38,43)(H,41,52)(H,42,53)(H,44,48)(H,45,49)(H,46,54)(H,47,55)(H,50,51)(H4,36,37,39)/t25?,26?,27-,28?/m0/s1.

What are the key properties of 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 766.86 g/mol, XLogP of -1.80, 23 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 172564670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).