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

C15H25N7O6 — CID 10597057

IUPAC(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C15H25N7O6/c16-11-3-5-22(14(25)21-11)6-7-27-8-9-28-15(26)20-10(12(23)24)2-1-4-19-13(17)18/h3,5,10H,1-2,4,6-9H2,(H,20,26)(H,23,24)(H2,16,21,25)(H4,17,18,19)/t10-/m0/s1
InChIKeyLLLGSWQXDBKLSS-JTQLQIEISA-N
MW399.41 g/mol
LogP-1.92
Rot. Bonds12

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

(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10597057) has the molecular formula C15H25N7O6 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID10597057
Molecular FormulaC15H25N7O6
Molecular Weight399.41 g/mol
Exact Mass399.19
IUPAC Name(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C15H25N7O6/c16-11-3-5-22(14(25)21-11)6-7-27-8-9-28-15(26)20-10(12(23)24)2-1-4-19-13(17)18/h3,5,10H,1-2,4,6-9H2,(H,20,26)(H,23,24)(H2,16,21,25)(H4,17,18,19)/t10-/m0/s1
InChIKeyLLLGSWQXDBKLSS-JTQLQIEISA-N
XLogP-1.92
TPSA210.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[6-(4-Amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 391682
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
(2S)-5-guanidino-2-[6-(4-imino-2-oxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 6477569
(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10525015
(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10644496
(2S)-2-[5-(4-amino-2-oxopyrimidin-1-yl)pentoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10644551
(2S)-2-[4-(4-amino-2-oxopyrimidin-1-yl)butoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10667658
(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10669357
(2S)-2-[4-(4-amino-2-oxopyrimidin-1-yl)butoxycarbonylamino]-5-(carbamoylamino)pentanoic acid
CID 10786240
(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 11741693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 10597057) is (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is LLLGSWQXDBKLSS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N7O6/c16-11-3-5-22(14(25)21-11)6-7-27-8-9-28-15(26)20-10(12(23)24)2-1-4-19-13(17)18/h3,5,10H,1-2,4,6-9H2,(H,20,26)(H,23,24)(H2,16,21,25)(H4,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 399.41 g/mol, XLogP of -1.92, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(4-amino-2-oxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10597057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).