N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide

C30H36N2O3 — CID 59953192

IUPACN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
SMILESCC(=O)N[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-22(33)32-27(20-24-15-9-5-10-16-24)29-28(34-30(2,3)35-29)26(19-23-13-7-4-8-14-23)31-21-25-17-11-6-12-18-25/h4-18,26-29,31H,19-21H2,1-3H3,(H,32,33)/t26-,27-,28+,29+/m1/s1
InChIKeyMZFAIEGMBLWJSM-GKQHHHCTSA-N
MW472.63 g/mol
LogP4.66
Rot. Bonds10

About N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide (PubChem CID 59953192) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
PubChem CID59953192
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
SMILESCC(=O)N[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-22(33)32-27(20-24-15-9-5-10-16-24)29-28(34-30(2,3)35-29)26(19-23-13-7-4-8-14-23)31-21-25-17-11-6-12-18-25/h4-18,26-29,31H,19-21H2,1-3H3,(H,32,33)/t26-,27-,28+,29+/m1/s1
InChIKeyMZFAIEGMBLWJSM-GKQHHHCTSA-N
XLogP4.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;phthalic acid
CID 157225171
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953198
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
methyl (2R)-2-[(4S,5R)-5-[(1S)-1-acetamido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetate
CID 134973333
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine
CID 23268450
benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate
CID 10951691
N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
CID 102314767
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide?
The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide (CID 59953192) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide is CC(=O)N[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide?
The InChIKey is MZFAIEGMBLWJSM-GKQHHHCTSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-22(33)32-27(20-24-15-9-5-10-16-24)29-28(34-30(2,3)35-29)26(19-23-13-7-4-8-14-23)31-21-25-17-11-6-12-18-25/h4-18,26-29,31H,19-21H2,1-3H3,(H,32,33)/t26-,27-,28+,29+/m1/s1.
What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide?
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide has a molecular weight of 472.63 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide is sourced from PubChem (CID 59953192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).