N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide

C25H34N2O3 — CID 69424338

IUPACN-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
SMILESCCCc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)c1
InChIInChI=1S/C25H34N2O3/c1-2-7-19-10-6-11-21(16-19)25(29)27-23(17-20-8-4-3-5-9-20)24(28)18-26-22-12-14-30-15-13-22/h3-6,8-11,16,22-24,26,28H,2,7,12-15,17-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyAZKOLTNLWOYBMX-BJKOFHAPSA-N
MW410.56 g/mol
LogP3.11
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide

N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide (PubChem CID 69424338) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
PubChem CID69424338
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
SMILESCCCc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)c1
InChIInChI=1S/C25H34N2O3/c1-2-7-19-10-6-11-21(16-19)25(29)27-23(17-20-8-4-3-5-9-20)24(28)18-26-22-12-14-30-15-13-22/h3-6,8-11,16,22-24,26,28H,2,7,12-15,17-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyAZKOLTNLWOYBMX-BJKOFHAPSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide
CID 69359107
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91327321
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide
CID 69359878
8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide
CID 69358419
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide
CID 23647278
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359074
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 129031204
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide (CID 69424338) is N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide is CCCc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide?
The InChIKey is AZKOLTNLWOYBMX-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-2-7-19-10-6-11-21(16-19)25(29)27-23(17-20-8-4-3-5-9-20)24(28)18-26-22-12-14-30-15-13-22/h3-6,8-11,16,22-24,26,28H,2,7,12-15,17-18H2,1H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide?
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide has a molecular weight of 410.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide is sourced from PubChem (CID 69424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).