(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C15H25N7O5 — CID 102214321

IUPAC(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1cn(CC(=O)N(CCN)[C@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H25N7O5/c1-9-7-21(15(27)20-12(9)24)8-11(23)22(6-4-16)10(13(25)26)3-2-5-19-14(17)18/h7,10H,2-6,8,16H2,1H3,(H,25,26)(H4,17,18,19)(H,20,24,27)/t10-/m1/s1
InChIKeyWTBQNXLKMIBWEN-SNVBAGLBSA-N
MW383.41 g/mol
LogP-2.86
Rot. Bonds10

About (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 102214321) has the molecular formula C15H25N7O5 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID102214321
Molecular FormulaC15H25N7O5
Molecular Weight383.41 g/mol
Exact Mass383.19
IUPAC Name(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1cn(CC(=O)N(CCN)[C@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H25N7O5/c1-9-7-21(15(27)20-12(9)24)8-11(23)22(6-4-16)10(13(25)26)3-2-5-19-14(17)18/h7,10H,2-6,8,16H2,1H3,(H,25,26)(H4,17,18,19)(H,20,24,27)/t10-/m1/s1
InChIKeyWTBQNXLKMIBWEN-SNVBAGLBSA-N
XLogP-2.86
TPSA202.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
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 (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 102214321) is (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1cn(CC(=O)N(CCN)[C@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is WTBQNXLKMIBWEN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H25N7O5/c1-9-7-21(15(27)20-12(9)24)8-11(23)22(6-4-16)10(13(25)26)3-2-5-19-14(17)18/h7,10H,2-6,8,16H2,1H3,(H,25,26)(H4,17,18,19)(H,20,24,27)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 383.41 g/mol, XLogP of -2.86, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 102214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).