N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C26H34F2N2O4 — CID 68538494

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1COC(C)(C)c2ccc(OC(C)C)cc21
InChIInChI=1S/C26H34F2N2O4/c1-15(2)34-20-6-7-22-21(12-20)24(14-33-26(22,4)5)29-13-25(32)23(30-16(3)31)10-17-8-18(27)11-19(28)9-17/h6-9,11-12,15,23-25,29,32H,10,13-14H2,1-5H3,(H,30,31)/t23-,24?,25-/m0/s1
InChIKeyGNRMWZMELKXTHU-PFIFLBKHSA-N
MW476.56 g/mol
LogP3.76
Rot. Bonds9

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68538494) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68538494
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1COC(C)(C)c2ccc(OC(C)C)cc21
InChIInChI=1S/C26H34F2N2O4/c1-15(2)34-20-6-7-22-21(12-20)24(14-33-26(22,4)5)29-13-25(32)23(30-16(3)31)10-17-8-18(27)11-19(28)9-17/h6-9,11-12,15,23-25,29,32H,10,13-14H2,1-5H3,(H,30,31)/t23-,24?,25-/m0/s1
InChIKeyGNRMWZMELKXTHU-PFIFLBKHSA-N
XLogP3.76
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644447
[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 68536301
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 71815031
N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide
CID 142873979
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide
CID 71814855
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxyspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67305328

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68538494) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1COC(C)(C)c2ccc(OC(C)C)cc21.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is GNRMWZMELKXTHU-PFIFLBKHSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c1-15(2)34-20-6-7-22-21(12-20)24(14-33-26(22,4)5)29-13-25(32)23(30-16(3)31)10-17-8-18(27)11-19(28)9-17/h6-9,11-12,15,23-25,29,32H,10,13-14H2,1-5H3,(H,30,31)/t23-,24?,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68538494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).