(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C14H24N8O4 — CID 102152021

IUPAC(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCCN(C(=O)Cn1ccc(N)nc1=O)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H24N8O4/c15-4-7-22(9(12(24)25)2-1-5-19-13(17)18)11(23)8-21-6-3-10(16)20-14(21)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H2,16,20,26)(H4,17,18,19)/t9-/m0/s1
InChIKeyOIOLRWKJRNMEPG-VIFPVBQESA-N
MW368.40 g/mol
LogP-2.88
Rot. Bonds10

About (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 102152021) has the molecular formula C14H24N8O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID102152021
Molecular FormulaC14H24N8O4
Molecular Weight368.40 g/mol
Exact Mass368.19
IUPAC Name(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCCN(C(=O)Cn1ccc(N)nc1=O)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H24N8O4/c15-4-7-22(9(12(24)25)2-1-5-19-13(17)18)11(23)8-21-6-3-10(16)20-14(21)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H2,16,20,26)(H4,17,18,19)/t9-/m0/s1
InChIKeyOIOLRWKJRNMEPG-VIFPVBQESA-N
XLogP-2.88
TPSA208.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

5-Guanidino-2-[4-(4-imino-2-oxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391680
5-Guanidino-2-[5-(4-imino-2-oxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391681
2-Aminoethyllysine-carbonylmethylene-cytosine
CID 5287874
(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 91610677
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
5-Amino-6-(4-amino-2-oxopyrimidin-1-yl)hexanoic acid
CID 19710917
4-Amino-5-(4-amino-2-oxopyrimidin-1-yl)pentanoic acid
CID 19710923
2-amino-5-(4-amino-2H-pyrimidin-1-yl)pentanoic acid
CID 22326394
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214320
(2S)-2-amino-5-(4-amino-2-oxopyrimidin-1-yl)-5-oxopentanoic acid
CID 142628798
(2S)-2-amino-5-(4-amino-2-oxopyrimidin-1-yl)pentanoic acid
CID 171043900
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 171442647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 102152021) is (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCN(C(=O)Cn1ccc(N)nc1=O)[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is OIOLRWKJRNMEPG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H24N8O4/c15-4-7-22(9(12(24)25)2-1-5-19-13(17)18)11(23)8-21-6-3-10(16)20-14(21)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H2,16,20,26)(H4,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 368.40 g/mol, XLogP of -2.88, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 102152021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).