(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid

C16H26N6O7 — CID 6477570

IUPAC(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCOCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O7/c1-10-9-22(15(26)21-12(10)23)5-6-28-7-8-29-16(27)20-11(13(24)25)3-2-4-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyFAKZIUCYEWOIKQ-NSHDSACASA-N
MW414.42 g/mol
LogP-1.91
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid (PubChem CID 6477570) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
PubChem CID6477570
Molecular FormulaC16H26N6O7
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCOCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O7/c1-10-9-22(15(26)21-12(10)23)5-6-28-7-8-29-16(27)20-11(13(24)25)3-2-4-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyFAKZIUCYEWOIKQ-NSHDSACASA-N
XLogP-1.91
TPSA204.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-1.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid (CID 6477570) is (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid is Cc1cn(CCOCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The InChIKey is FAKZIUCYEWOIKQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N6O7/c1-10-9-22(15(26)21-12(10)23)5-6-28-7-8-29-16(27)20-11(13(24)25)3-2-4-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid has a molecular weight of 414.42 g/mol, XLogP of -1.91, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 6477570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).