5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid

C24H34N6O5 — CID 136999327

IUPAC5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
SMILESCCCOc1ccc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C24H34N6O5/c1-4-12-35-19-10-9-14(21(31)29-18(23(33)34)8-7-11-27-24(25)26)13-16(19)20-28-17(6-3)15(5-2)22(32)30-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,29,31)(H,33,34)(H4,25,26,27)(H,28,30,32)
InChIKeyXIKJDWPAGUMGNB-UHFFFAOYSA-N
MW486.57 g/mol
LogP1.59
Rot. Bonds13

About 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid (PubChem CID 136999327) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
PubChem CID136999327
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
SMILESCCCOc1ccc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C24H34N6O5/c1-4-12-35-19-10-9-14(21(31)29-18(23(33)34)8-7-11-27-24(25)26)13-16(19)20-28-17(6-3)15(5-2)22(32)30-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,29,31)(H,33,34)(H4,25,26,27)(H,28,30,32)
InChIKeyXIKJDWPAGUMGNB-UHFFFAOYSA-N
XLogP1.59
TPSA185.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
CID 135858101
N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide
CID 137079181
3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 135858082
4,5-diethyl-2-[5-(1,3,4-oxadiazol-2-yl)-2-propoxyphenyl]-1H-pyrimidin-6-one
CID 135890158
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
CID 90826145
(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
CID 118387730
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71565508
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid (CID 136999327) is 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid is CCCOc1ccc(C(=O)NC(CCCN=C(N)N)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The InChIKey is XIKJDWPAGUMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5/c1-4-12-35-19-10-9-14(21(31)29-18(23(33)34)8-7-11-27-24(25)26)13-16(19)20-28-17(6-3)15(5-2)22(32)30-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,29,31)(H,33,34)(H4,25,26,27)(H,28,30,32).
What are the key properties of 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid has a molecular weight of 486.57 g/mol, XLogP of 1.59, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid is sourced from PubChem (CID 136999327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).