N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C30H42F2N2O3 — CID 73347547

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1
InChIInChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1
InChIKeyGGDJHNWKACMLOC-MHTMXISKSA-N
MW516.67 g/mol
LogP5.63
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 73347547) has the molecular formula C30H42F2N2O3 and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID73347547
Molecular FormulaC30H42F2N2O3
Molecular Weight516.67 g/mol
Exact Mass516.32
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1
InChIInChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1
InChIKeyGGDJHNWKACMLOC-MHTMXISKSA-N
XLogP5.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 73347547) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is GGDJHNWKACMLOC-MHTMXISKSA-N. The full InChI is InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 516.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 73347547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).