4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene

C45H63N3O6S — CID 143625367

IUPAC4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene
SMILESC=C(CCC(C)N)OC(C)(C)C.COC(=O)C(CC(=O)OC(C)(C)C)NC(CNC=O)=C1CC1.CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18S.C15H24N2O5.C10H21NO/c1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-15(2,3)22-13(19)7-11(14(20)21-4)17-12(8-16-9-18)10-5-6-10;1-8(11)6-7-9(2)12-10(3,4)5/h2-16H,1H3;9,11,17H,5-8H2,1-4H3,(H,16,18);8H,2,6-7,11H2,1,3-5H3
InChIKeyLBNZFFNQDUKGOA-UHFFFAOYSA-N
MW774.08 g/mol
LogP8.43
Rot. Bonds16

About 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene

4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene (PubChem CID 143625367) has the molecular formula C45H63N3O6S and a molecular weight of 774.08 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene
PubChem CID143625367
Molecular FormulaC45H63N3O6S
Molecular Weight774.08 g/mol
Exact Mass773.44
IUPAC Name4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene
SMILESC=C(CCC(C)N)OC(C)(C)C.COC(=O)C(CC(=O)OC(C)(C)C)NC(CNC=O)=C1CC1.CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18S.C15H24N2O5.C10H21NO/c1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-15(2,3)22-13(19)7-11(14(20)21-4)17-12(8-16-9-18)10-5-6-10;1-8(11)6-7-9(2)12-10(3,4)5/h2-16H,1H3;9,11,17H,5-8H2,1-4H3,(H,16,18);8H,2,6-7,11H2,1,3-5H3
InChIKeyLBNZFFNQDUKGOA-UHFFFAOYSA-N
XLogP8.43
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.08
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene with MolForge

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Related Compounds

tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene
CID 143625365
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 175943238
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
tert-butyl (2S)-2-amino-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(2-tritylsulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoate
CID 137456281
tert-butyl (4R)-4-aminopentanoate
CID 58781983
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene (CID 143625367) is 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene is C=C(CCC(C)N)OC(C)(C)C.COC(=O)C(CC(=O)OC(C)(C)C)NC(CNC=O)=C1CC1.CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene?
The InChIKey is LBNZFFNQDUKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S.C15H24N2O5.C10H21NO/c1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-15(2,3)22-13(19)7-11(14(20)21-4)17-12(8-16-9-18)10-5-6-10;1-8(11)6-7-9(2)12-10(3,4)5/h2-16H,1H3;9,11,17H,5-8H2,1-4H3,(H,16,18);8H,2,6-7,11H2,1,3-5H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene?
4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene has a molecular weight of 774.08 g/mol, XLogP of 8.43, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-[(1-cyclopropylidene-2-formamidoethyl)amino]butanedioate;5-[(2-methylpropan-2-yl)oxy]hex-5-en-2-amine;[methylsulfanyl(diphenyl)methyl]benzene is sourced from PubChem (CID 143625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).