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

C35H40N2O2 — CID 10529990

IUPAC(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NCc2ccccc2)O1
InChIInChI=1S/C35H40N2O2/c1-35(2)38-33(31(23-27-15-7-3-8-16-27)36-25-29-19-11-5-12-20-29)34(39-35)32(24-28-17-9-4-10-18-28)37-26-30-21-13-6-14-22-30/h3-22,31-34,36-37H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyYDKVYPRYJGZZNI-WZJLIZBTSA-N
MW520.72 g/mol
LogP6.31
Rot. Bonds12

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

(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (PubChem CID 10529990) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
PubChem CID10529990
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NCc2ccccc2)O1
InChIInChI=1S/C35H40N2O2/c1-35(2)38-33(31(23-27-15-7-3-8-16-27)36-25-29-19-11-5-12-20-29)34(39-35)32(24-28-17-9-4-10-18-28)37-26-30-21-13-6-14-22-30/h3-22,31-34,36-37H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyYDKVYPRYJGZZNI-WZJLIZBTSA-N
XLogP6.31
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine with MolForge

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Related Compounds

(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol
CID 171354516
[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium
CID 134972923
5-[[[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 9806990
5-[[[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 9894113
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 15516175
(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 59910645
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 59910646
5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile
CID 59910647
5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953190
N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953191
5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953197
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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The IUPAC name of (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (CID 10529990) is (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.
What is the SMILES notation for (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The canonical SMILES for (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NCc2ccccc2)O1.
What is the InChIKey of (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The InChIKey is YDKVYPRYJGZZNI-WZJLIZBTSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-35(2)38-33(31(23-27-15-7-3-8-16-27)36-25-29-19-11-5-12-20-29)34(39-35)32(24-28-17-9-4-10-18-28)37-26-30-21-13-6-14-22-30/h3-22,31-34,36-37H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1.
What are the key properties of (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine has a molecular weight of 520.72 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is sourced from PubChem (CID 10529990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).