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

C16H26N6O6 — CID 10620869

IUPAC(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O6/c1-10-9-22(15(26)21-12(10)23)7-2-3-8-28-16(27)20-11(13(24)25)5-4-6-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyXCJWLLFOPHNPLK-NSHDSACASA-N
MW398.42 g/mol
LogP-1.14
Rot. Bonds11

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

(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (PubChem CID 10620869) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
PubChem CID10620869
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O6/c1-10-9-22(15(26)21-12(10)23)7-2-3-8-28-16(27)20-11(13(24)25)5-4-6-19-14(17)18/h9,11H,2-8H2,1H3,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyXCJWLLFOPHNPLK-NSHDSACASA-N
XLogP-1.14
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.14
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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Related Compounds

(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620933
(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 10716659
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 85163227
(2S)-5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 10504212
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
5-(diaminomethylideneamino)-N-[2-[[2-[[5-(diaminomethylideneamino)-1-[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxopropyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]-2-(methylamino)pentanamide
CID 59260636
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (CID 10620869) is (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is Cc1cn(CCCCOC(=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-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The InChIKey is XCJWLLFOPHNPLK-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N6O6/c1-10-9-22(15(26)21-12(10)23)7-2-3-8-28-16(27)20-11(13(24)25)5-4-6-19-14(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-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid has a molecular weight of 398.42 g/mol, XLogP of -1.14, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).