3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide

C32H40N4O5 — CID 69319117

IUPAC3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIInChI=1S/C32H40N4O5/c1-3-14-35(15-4-2)31(40)25-17-24(30(34)39)18-26(19-25)32(41)36(20-23-8-6-5-7-9-23)21-29(38)28(33)16-22-10-12-27(37)13-11-22/h5-13,17-19,28-29,37-38H,3-4,14-16,20-21,33H2,1-2H3,(H2,34,39)/t28-,29+/m0/s1
InChIKeyOGRSMFIGOPXDBM-URLMMPGGSA-N
MW560.70 g/mol
LogP3.33
Rot. Bonds14

About 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide

3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 69319117) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID69319117
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Name3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIInChI=1S/C32H40N4O5/c1-3-14-35(15-4-2)31(40)25-17-24(30(34)39)18-26(19-25)32(41)36(20-23-8-6-5-7-9-23)21-29(38)28(33)16-22-10-12-27(37)13-11-22/h5-13,17-19,28-29,37-38H,3-4,14-16,20-21,33H2,1-2H3,(H2,34,39)/t28-,29+/m0/s1
InChIKeyOGRSMFIGOPXDBM-URLMMPGGSA-N
XLogP3.33
TPSA150.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69322930
3-N-[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-2-hydroxybutyl]-3-N-benzyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69495696
[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69323512
1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23398655
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69319469
3-N-benzyl-1-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 91500084
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-3-N-[[3-(3-methylbutyl)phenyl]methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320716
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-butan-2-ylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69321769
3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 157330759
1-N-[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10188968
1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 20801342
1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22394794

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide (CID 69319117) is 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc(O)cc2)c1.
What is the InChIKey of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is OGRSMFIGOPXDBM-URLMMPGGSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-3-14-35(15-4-2)31(40)25-17-24(30(34)39)18-26(19-25)32(41)36(20-23-8-6-5-7-9-23)21-29(38)28(33)16-22-10-12-27(37)13-11-22/h5-13,17-19,28-29,37-38H,3-4,14-16,20-21,33H2,1-2H3,(H2,34,39)/t28-,29+/m0/s1.
What are the key properties of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?
3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 560.70 g/mol, XLogP of 3.33, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 69319117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).