N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide

C25H31N5O5 — CID 91591128

IUPACN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2ccc(C)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H31N5O5/c1-16-4-9-19(14-20(16)25(35)29-10-2-3-11-29)30(12-13-31)22(33)15-21(32)24(34)28-18-7-5-17(6-8-18)23(26)27/h4-9,14,21,31-32H,2-3,10-13,15H2,1H3,(H3,26,27)(H,28,34)
InChIKeyLYKZKFPWSDMQIZ-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.23
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide

N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide (PubChem CID 91591128) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
PubChem CID91591128
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2ccc(C)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H31N5O5/c1-16-4-9-19(14-20(16)25(35)29-10-2-3-11-29)30(12-13-31)22(33)15-21(32)24(34)28-18-7-5-17(6-8-18)23(26)27/h4-9,14,21,31-32H,2-3,10-13,15H2,1H3,(H3,26,27)(H,28,34)
InChIKeyLYKZKFPWSDMQIZ-UHFFFAOYSA-N
XLogP1.23
TPSA160.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
CID 91348656
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 90725074
N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90685408
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
CID 91238810
(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
CID 50995939
N-(2,3-dihydro-1H-inden-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[3-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 91011671
N-[4-(1-aminobutyl)phenyl]-2-hydroxy-N'-(2-hydroxyethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]butanediamide
CID 90706980
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181373
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide
CID 123731612

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide (CID 91591128) is N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2ccc(C)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide?
The InChIKey is LYKZKFPWSDMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16-4-9-19(14-20(16)25(35)29-10-2-3-11-29)30(12-13-31)22(33)15-21(32)24(34)28-18-7-5-17(6-8-18)23(26)27/h4-9,14,21,31-32H,2-3,10-13,15H2,1H3,(H3,26,27)(H,28,34).
What are the key properties of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide?
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide has a molecular weight of 481.55 g/mol, XLogP of 1.23, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide is sourced from PubChem (CID 91591128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).