methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate

C26H33N3O7 — CID 25002524

IUPACmethyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C26H33N3O7/c1-4-13-29(14-5-2)25(34)19-7-6-8-20(15-19)28-24(33)22(31)21(30)23(32)27-16-17-9-11-18(12-10-17)26(35)36-3/h6-12,15,21-22,30-31H,4-5,13-14,16H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m1/s1
InChIKeyUIQNUSSJLUTCCM-FGZHOGPDSA-N
MW499.56 g/mol
LogP1.71
Rot. Bonds12

About methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate

methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate (PubChem CID 25002524) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate
PubChem CID25002524
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Namemethyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C26H33N3O7/c1-4-13-29(14-5-2)25(34)19-7-6-8-20(15-19)28-24(33)22(31)21(30)23(32)27-16-17-9-11-18(12-10-17)26(35)36-3/h6-12,15,21-22,30-31H,4-5,13-14,16H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m1/s1
InChIKeyUIQNUSSJLUTCCM-FGZHOGPDSA-N
XLogP1.71
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate
CID 59636953
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
N-[(3-methoxy-4-propoxyphenyl)methyl]-3-(propanoylamino)-N-propylbenzamide
CID 55874316
3-[[2-(methylamino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820981
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 4-[[4-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109049092
methyl 3-[[5-(dipropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240973
3-[(4-butan-2-yloxybenzoyl)amino]-N,N-dipropylbenzamide
CID 43877291
3-[[2-(ethylamino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820598
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate (CID 25002524) is methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate is CCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate?
The InChIKey is UIQNUSSJLUTCCM-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-4-13-29(14-5-2)25(34)19-7-6-8-20(15-19)28-24(33)22(31)21(30)23(32)27-16-17-9-11-18(12-10-17)26(35)36-3/h6-12,15,21-22,30-31H,4-5,13-14,16H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m1/s1.
What are the key properties of methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 25002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).