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

C30H36N2O3 — CID 90254746

IUPACN-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CC(C)(C)O2
InChIInChI=1S/C30H36N2O3/c1-4-21-15-16-28-24(17-21)26(19-30(2,3)35-28)31-20-27(33)25(18-22-11-7-5-8-12-22)32-29(34)23-13-9-6-10-14-23/h5-17,25-27,31,33H,4,18-20H2,1-3H3,(H,32,34)/t25-,26-,27+/m0/s1
InChIKeyABIZFDQBQVQXQM-GMQQYTKMSA-N
MW472.63 g/mol
LogP4.84
Rot. Bonds9

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

N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 90254746) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
PubChem CID90254746
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CC(C)(C)O2
InChIInChI=1S/C30H36N2O3/c1-4-21-15-16-28-24(17-21)26(19-30(2,3)35-28)31-20-27(33)25(18-22-11-7-5-8-12-22)32-29(34)23-13-9-6-10-14-23/h5-17,25-27,31,33H,4,18-20H2,1-3H3,(H,32,34)/t25-,26-,27+/m0/s1
InChIKeyABIZFDQBQVQXQM-GMQQYTKMSA-N
XLogP4.84
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide
CID 90254706
(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,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
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,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
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
2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 90254805
4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 58940858
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 58268510
[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68699504
4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16743078

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 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) is N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CC(C)(C)O2.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?
The InChIKey is ABIZFDQBQVQXQM-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-4-21-15-16-28-24(17-21)26(19-30(2,3)35-28)31-20-27(33)25(18-22-11-7-5-8-12-22)32-29(34)23-13-9-6-10-14-23/h5-17,25-27,31,33H,4,18-20H2,1-3H3,(H,32,34)/t25-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 472.63 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 90254746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).