2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide

C37H59N13O9S — CID 78184437

About 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide

2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide (PubChem CID 78184437) has the molecular formula C37H59N13O9S and a molecular weight of 862.03 g/mol. Its IUPAC name is 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide
• PubChem CID: 78184437
• Molecular Formula: C37H59N13O9S
• Molecular Weight: 862.03 g/mol
• Exact Mass: 861.43
• IUPAC Name: 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C37H59N13O9S/c38-12-2-1-6-23(31(41)53)45-33(55)25(19-60)47-35(57)27-8-4-15-50(27)37(59)28-9-5-13-48(28)30(52)18-43-32(54)24(10-11-29(40)51)46-34(56)26-7-3-14-49(26)36(58)22(39)16-21-17-42-20-44-21/h17,20,22-28,60H,1-16,18-19,38-39H2,(H2,40,51)(H2,41,53)(H,42,44)(H,43,54)(H,45,55)(H,46,56)(H,47,57)
• InChIKey: SLDRMAKYUDOFJV-UHFFFAOYSA-N
• XLogP: -4.37
• TPSA: 344.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.03
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The IUPAC name of 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide (CID 78184437) is 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide.

What is the SMILES notation for 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The canonical SMILES for 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide is NCCCCC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

The InChIKey is SLDRMAKYUDOFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N13O9S/c38-12-2-1-6-23(31(41)53)45-33(55)25(19-60)47-35(57)27-8-4-15-50(27)37(59)28-9-5-13-48(28)30(52)18-43-32(54)24(10-11-29(40)51)46-34(56)26-7-3-14-49(26)36(58)22(39)16-21-17-42-20-44-21/h17,20,22-28,60H,1-16,18-19,38-39H2,(H2,40,51)(H2,41,53)(H,42,44)(H,43,54)(H,45,55)(H,46,56)(H,47,57).

What are the key properties of 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide?

2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide has a molecular weight of 862.03 g/mol, XLogP of -4.37, 22 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide is sourced from PubChem (CID 78184437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).