(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide

C41H61N17O8 — CID 11083530

About (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide

(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide (PubChem CID 11083530) has the molecular formula C41H61N17O8 and a molecular weight of 920.05 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide
• PubChem CID: 11083530
• Molecular Formula: C41H61N17O8
• Molecular Weight: 920.05 g/mol
• Exact Mass: 919.49
• IUPAC Name: (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide
• SMILES: N/C(=N\CCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)N[N+](=O)[O-]
• InChI: InChI=1S/C41H61N17O8/c42-30(22-26-24-51-32-12-3-1-10-28(26)32)36(59)53-34(14-7-19-49-40(44)55-57(63)64)38(61)47-18-6-5-16-46-17-9-21-48-39(62)35(15-8-20-50-41(45)56-58(65)66)54-37(60)31(43)23-27-25-52-33-13-4-2-11-29(27)33/h1-4,10-13,24-25,30-31,34-35,46,51-52H,5-9,14-23,42-43H2,(H,47,61)(H,48,62)(H,53,59)(H,54,60)(H3,44,49,55)(H3,45,50,56)/t30-,31-,34-,35-/m1/s1
• InChIKey: RSTAAVBEHSARES-NJANNMLCSA-N
• XLogP: -1.20
• TPSA: 399.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.05
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide (CID 11083530) is (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide is N/C(=N\CCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)N[N+](=O)[O-].

What is the InChIKey of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide?

The InChIKey is RSTAAVBEHSARES-NJANNMLCSA-N. The full InChI is InChI=1S/C41H61N17O8/c42-30(22-26-24-51-32-12-3-1-10-28(26)32)36(59)53-34(14-7-19-49-40(44)55-57(63)64)38(61)47-18-6-5-16-46-17-9-21-48-39(62)35(15-8-20-50-41(45)56-58(65)66)54-37(60)31(43)23-27-25-52-33-13-4-2-11-29(27)33/h1-4,10-13,24-25,30-31,34-35,46,51-52H,5-9,14-23,42-43H2,(H,47,61)(H,48,62)(H,53,59)(H,54,60)(H3,44,49,55)(H3,45,50,56)/t30-,31-,34-,35-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide?

(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide has a molecular weight of 920.05 g/mol, XLogP of -1.20, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide is sourced from PubChem (CID 11083530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).