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

C28H40N2O3 — CID 71460380

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C28H40N2O3/c1-19(31)30-23(15-20-10-8-7-9-11-20)25(32)18-29-24-17-28(5,6)33-26-13-12-21(14-22(24)26)16-27(2,3)4/h7-14,23-25,29,32H,15-18H2,1-6H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyJLDYIPLIAROYMO-CCDWMCETSA-N
MW452.64 g/mol
LogP4.58
Rot. Bonds8

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 71460380) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID71460380
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C28H40N2O3/c1-19(31)30-23(15-20-10-8-7-9-11-20)25(32)18-29-24-17-28(5,6)33-26-13-12-21(14-22(24)26)16-27(2,3)4/h7-14,23-25,29,32H,15-18H2,1-6H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyJLDYIPLIAROYMO-CCDWMCETSA-N
XLogP4.58
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 71460380) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is JLDYIPLIAROYMO-CCDWMCETSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-19(31)30-23(15-20-10-8-7-9-11-20)25(32)18-29-24-17-28(5,6)33-26-13-12-21(14-22(24)26)16-27(2,3)4/h7-14,23-25,29,32H,15-18H2,1-6H3,(H,30,31)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 452.64 g/mol, XLogP of 4.58, 8 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-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71460380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).