2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H36N8O6 — CID 18985873

IUPAC2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)
InChIKeyITZMJCSORYKOSI-UHFFFAOYSA-N
MW496.57 g/mol
LogP-2.95
Rot. Bonds11

About 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18985873) has the molecular formula C21H36N8O6 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID18985873
Molecular FormulaC21H36N8O6
Molecular Weight496.57 g/mol
Exact Mass496.28
IUPAC Name2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)
InChIKeyITZMJCSORYKOSI-UHFFFAOYSA-N
XLogP-2.95
TPSA226.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 5-2.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18985873) is 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(N)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is ITZMJCSORYKOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25).
What are the key properties of 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 496.57 g/mol, XLogP of -2.95, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18985873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).