N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C26H37N3O3 — CID 68698233

IUPACN-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCCc1cc(NC)c2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC(C)(C)O2
InChIInChI=1S/C26H37N3O3/c1-6-18-12-20-23(15-26(3,4)32-25(20)22(13-18)27-5)28-16-24(31)21(29-17(2)30)14-19-10-8-7-9-11-19/h7-13,21,23-24,27-28,31H,6,14-16H2,1-5H3,(H,29,30)/t21-,23-,24-/m0/s1
InChIKeyOUYVTTSVHUIPKZ-XWGVYQGASA-N
MW439.60 g/mol
LogP3.59
Rot. Bonds9

About N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 68698233) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID68698233
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCCc1cc(NC)c2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC(C)(C)O2
InChIInChI=1S/C26H37N3O3/c1-6-18-12-20-23(15-26(3,4)32-25(20)22(13-18)27-5)28-16-24(31)21(29-17(2)30)14-19-10-8-7-9-11-19/h7-13,21,23-24,27-28,31H,6,14-16H2,1-5H3,(H,29,30)/t21-,23-,24-/m0/s1
InChIKeyOUYVTTSVHUIPKZ-XWGVYQGASA-N
XLogP3.59
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 154195489
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697569
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol
CID 66844733
N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305637
N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154299621
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-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-pyrrolidin-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 154298823
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 68698233) is N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CCc1cc(NC)c2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC(C)(C)O2.
What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is OUYVTTSVHUIPKZ-XWGVYQGASA-N. The full InChI is InChI=1S/C26H37N3O3/c1-6-18-12-20-23(15-26(3,4)32-25(20)22(13-18)27-5)28-16-24(31)21(29-17(2)30)14-19-10-8-7-9-11-19/h7-13,21,23-24,27-28,31H,6,14-16H2,1-5H3,(H,29,30)/t21-,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 439.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 68698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).