N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane

C62H81F4N5O5S — CID 160977670

IUPACN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane
SMILESCCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccccc2)NCCCC)ccc1F
InChIInChI=1S/C33H40FN3O2.C27H35F3N2O3.C2H6S/c1-5-6-19-36-29(20-24-13-9-7-10-14-24)31-32(39-33(2,3)38-31)30(21-25-15-11-8-12-16-25)37-23-26-17-18-27(34)28(22-26)35-4;1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;1-3-2/h7-18,22,29-32,36-37H,5-6,19-21,23H2,1-3H3;6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);1-2H3/t29-,30-,31+,32+;21-,22-,23+,24+;/m11./s1
InChIKeySZBXCZDZCKCGOT-FHBRWUNJSA-N
MW1084.42 g/mol
LogP12.37
Rot. Bonds24

About N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane (PubChem CID 160977670) has the molecular formula C62H81F4N5O5S and a molecular weight of 1084.42 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane.

Molecular Properties

Compound NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane
PubChem CID160977670
Molecular FormulaC62H81F4N5O5S
Molecular Weight1084.42 g/mol
Exact Mass1083.59
IUPAC NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane
SMILESCCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccccc2)NCCCC)ccc1F
InChIInChI=1S/C33H40FN3O2.C27H35F3N2O3.C2H6S/c1-5-6-19-36-29(20-24-13-9-7-10-14-24)31-32(39-33(2,3)38-31)30(21-25-15-11-8-12-16-25)37-23-26-17-18-27(34)28(22-26)35-4;1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;1-3-2/h7-18,22,29-32,36-37H,5-6,19-21,23H2,1-3H3;6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);1-2H3/t29-,30-,31+,32+;21-,22-,23+,24+;/m11./s1
InChIKeySZBXCZDZCKCGOT-FHBRWUNJSA-N
XLogP12.37
TPSA106.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.42
LogP ≤ 512.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane with MolForge

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Related Compounds

(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
(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 59953200
N-[(1R)-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 59953206
N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-nitrophenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 140425510
N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 157240876
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;(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;methane
CID 157663258
N-[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 161097736
N-benzyl-1-[5-[1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 23382186

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane?
The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane (CID 160977670) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane.
What is the SMILES notation for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane?
The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane is CCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.CSC.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccccc2)NCCCC)ccc1F.
What is the InChIKey of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane?
The InChIKey is SZBXCZDZCKCGOT-FHBRWUNJSA-N. The full InChI is InChI=1S/C33H40FN3O2.C27H35F3N2O3.C2H6S/c1-5-6-19-36-29(20-24-13-9-7-10-14-24)31-32(39-33(2,3)38-31)30(21-25-15-11-8-12-16-25)37-23-26-17-18-27(34)28(22-26)35-4;1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20;1-3-2/h7-18,22,29-32,36-37H,5-6,19-21,23H2,1-3H3;6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33);1-2H3/t29-,30-,31+,32+;21-,22-,23+,24+;/m11./s1.
What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane?
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane has a molecular weight of 1084.42 g/mol, XLogP of 12.37, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;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;methylsulfanylmethane is sourced from PubChem (CID 160977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).