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

C24H33N5O6 — CID 135858101

IUPAC5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
SMILESCCCOc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C24H33N5O6/c1-4-12-35-19-10-9-14(21(30)28-18(23(32)33)8-7-11-26-24(25)34)13-16(19)20-27-17(6-3)15(5-2)22(31)29-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,28,30)(H,32,33)(H3,25,26,34)(H,27,29,31)
InChIKeyTXPPMUGRFJDXFS-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.98
Rot. Bonds13

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

5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid (PubChem CID 135858101) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
PubChem CID135858101
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Name5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
SMILESCCCOc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C24H33N5O6/c1-4-12-35-19-10-9-14(21(30)28-18(23(32)33)8-7-11-26-24(25)34)13-16(19)20-27-17(6-3)15(5-2)22(31)29-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,28,30)(H,32,33)(H3,25,26,34)(H,27,29,31)
InChIKeyTXPPMUGRFJDXFS-UHFFFAOYSA-N
XLogP1.98
TPSA176.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
CID 136999327
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
3-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-methoxymethyl]-4-propoxybenzamide
CID 137103902
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid (CID 135858101) is 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid is CCCOc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1.
What is the InChIKey of 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
The InChIKey is TXPPMUGRFJDXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-4-12-35-19-10-9-14(21(30)28-18(23(32)33)8-7-11-26-24(25)34)13-16(19)20-27-17(6-3)15(5-2)22(31)29-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,28,30)(H,32,33)(H3,25,26,34)(H,27,29,31).
What are the key properties of 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid has a molecular weight of 487.56 g/mol, XLogP of 1.98, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid is sourced from PubChem (CID 135858101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).