2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C35H54N10O11 — CID 23375059

About 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 23375059) has the molecular formula C35H54N10O11 and a molecular weight of 790.88 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 23375059
• Molecular Formula: C35H54N10O11
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.40
• IUPAC Name: 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C35H54N10O11/c1-18(32(53)44-14-4-7-25(44)29(50)41-23(34(55)56)6-3-13-39-35(37)38)40-31(52)27(19(2)47)43-30(51)26-8-5-15-45(26)33(54)24(17-46)42-28(49)22(36)16-20-9-11-21(48)12-10-20/h9-12,18-19,22-27,46-48H,3-8,13-17,36H2,1-2H3,(H,40,52)(H,41,50)(H,42,49)(H,43,51)(H,55,56)(H4,37,38,39)
• InChIKey: QKJKQQUSZODZNW-UHFFFAOYSA-N
• XLogP: -4.29
• TPSA: 345.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	-4.29
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 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 23375059) is 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is QKJKQQUSZODZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N10O11/c1-18(32(53)44-14-4-7-25(44)29(50)41-23(34(55)56)6-3-13-39-35(37)38)40-31(52)27(19(2)47)43-30(51)26-8-5-15-45(26)33(54)24(17-46)42-28(49)22(36)16-20-9-11-21(48)12-10-20/h9-12,18-19,22-27,46-48H,3-8,13-17,36H2,1-2H3,(H,40,52)(H,41,50)(H,42,49)(H,43,51)(H,55,56)(H4,37,38,39).

What are the key properties of 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 790.88 g/mol, XLogP of -4.29, 19 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 23375059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).