1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C31H51N11O15 — CID 18458062

About 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18458062) has the molecular formula C31H51N11O15 and a molecular weight of 817.81 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18458062
• Molecular Formula: C31H51N11O15
• Molecular Weight: 817.81 g/mol
• Exact Mass: 817.36
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C31H51N11O15/c1-14(44)24(41-20(45)11-32)29(55)38-16(6-7-22(47)48)27(53)40-18(13-43)28(54)37-15(4-2-8-35-31(33)34)26(52)39-17(10-23(49)50)25(51)36-12-21(46)42-9-3-5-19(42)30(56)57/h14-19,24,43-44H,2-13,32H2,1H3,(H,36,51)(H,37,54)(H,38,55)(H,39,52)(H,40,53)(H,41,45)(H,47,48)(H,49,50)(H,56,57)(H4,33,34,35)
• InChIKey: UQESJFKOWOEWIP-UHFFFAOYSA-N
• XLogP: -7.67
• TPSA: 437.69 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.81
LogP ≤ 5	-7.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18458062) is 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UQESJFKOWOEWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N11O15/c1-14(44)24(41-20(45)11-32)29(55)38-16(6-7-22(47)48)27(53)40-18(13-43)28(54)37-15(4-2-8-35-31(33)34)26(52)39-17(10-23(49)50)25(51)36-12-21(46)42-9-3-5-19(42)30(56)57/h14-19,24,43-44H,2-13,32H2,1H3,(H,36,51)(H,37,54)(H,38,55)(H,39,52)(H,40,53)(H,41,45)(H,47,48)(H,49,50)(H,56,57)(H4,33,34,35).

What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 817.81 g/mol, XLogP of -7.67, 25 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18458062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).