tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene

C60H84ClN7O10 — CID 144633204

IUPACtert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene
SMILESC=CC.CCCCNC(=O)OC(C)(C)C.CN(C)C(=O)CNC=O.COC.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(CNC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)=C1CC1)C(=O)N[C@@H](C)C(=O)NC(C)C2
InChIInChI=1S/C41H43ClN4O5.C9H19NO2.C5H10N2O2.C3H6.C2H6O/c1-24-20-26-6-18-36(50-4)33(21-26)34-22-31(15-19-37(34)51-5)38(41(49)45-25(2)39(47)44-24)46(3)35(29-9-10-29)23-43-40(48)30-11-7-27(8-12-30)28-13-16-32(42)17-14-28;1-5-6-7-10-8(11)12-9(2,3)4;1-7(2)5(9)3-6-4-8;2*1-3-2/h6-8,11-19,21-22,24-25,38H,9-10,20,23H2,1-5H3,(H,43,48)(H,44,47)(H,45,49);5-7H2,1-4H3,(H,10,11);4H,3H2,1-2H3,(H,6,8);3H,1H2,2H3;1-2H3/t24?,25-,38?;;;;/m0..../s1
InChIKeyBCALHYXTJAMGAU-WLKIFHGESA-N
MW1098.82 g/mol
LogP9.29
Rot. Bonds14

About tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene

tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene (PubChem CID 144633204) has the molecular formula C60H84ClN7O10 and a molecular weight of 1098.82 g/mol. Its IUPAC name is tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene.

Molecular Properties

Compound Nametert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene
PubChem CID144633204
Molecular FormulaC60H84ClN7O10
Molecular Weight1098.82 g/mol
Exact Mass1097.60
IUPAC Nametert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene
SMILESC=CC.CCCCNC(=O)OC(C)(C)C.CN(C)C(=O)CNC=O.COC.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(CNC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)=C1CC1)C(=O)N[C@@H](C)C(=O)NC(C)C2
InChIInChI=1S/C41H43ClN4O5.C9H19NO2.C5H10N2O2.C3H6.C2H6O/c1-24-20-26-6-18-36(50-4)33(21-26)34-22-31(15-19-37(34)51-5)38(41(49)45-25(2)39(47)44-24)46(3)35(29-9-10-29)23-43-40(48)30-11-7-27(8-12-30)28-13-16-32(42)17-14-28;1-5-6-7-10-8(11)12-9(2,3)4;1-7(2)5(9)3-6-4-8;2*1-3-2/h6-8,11-19,21-22,24-25,38H,9-10,20,23H2,1-5H3,(H,43,48)(H,44,47)(H,45,49);5-7H2,1-4H3,(H,10,11);4H,3H2,1-2H3,(H,6,8);3H,1H2,2H3;1-2H3/t24?,25-,38?;;;;/m0..../s1
InChIKeyBCALHYXTJAMGAU-WLKIFHGESA-N
XLogP9.29
TPSA205.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.82
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
CID 126732009
methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 90165110
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]heptanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 144633266
methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 123281348
tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
CID 90165123
tert-butyl N-butylcarbamate;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;ethane
CID 144964623
3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid
CID 123520327
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 126732409
acetaldehyde;tert-butyl N-butylcarbamate;tert-butyl [14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-10,13-dioxo-8-(2-oxohexylcarbamoyl)-18-propyl-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate;ethane;methanol;prop-1-ene
CID 144964704
N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine
CID 145310929
(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 126731590
tert-butyl N-[(4S)-4-[[4-(4-butylphenyl)benzoyl]amino]-5-[[(7S,10S,13S)-13-(methoxymethyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-5-oxopentyl]carbamate
CID 155019773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene?
The IUPAC name of tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene (CID 144633204) is tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene.
What is the SMILES notation for tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene?
The canonical SMILES for tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene is C=CC.CCCCNC(=O)OC(C)(C)C.CN(C)C(=O)CNC=O.COC.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(CNC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)=C1CC1)C(=O)N[C@@H](C)C(=O)NC(C)C2.
What is the InChIKey of tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene?
The InChIKey is BCALHYXTJAMGAU-WLKIFHGESA-N. The full InChI is InChI=1S/C41H43ClN4O5.C9H19NO2.C5H10N2O2.C3H6.C2H6O/c1-24-20-26-6-18-36(50-4)33(21-26)34-22-31(15-19-37(34)51-5)38(41(49)45-25(2)39(47)44-24)46(3)35(29-9-10-29)23-43-40(48)30-11-7-27(8-12-30)28-13-16-32(42)17-14-28;1-5-6-7-10-8(11)12-9(2,3)4;1-7(2)5(9)3-6-4-8;2*1-3-2/h6-8,11-19,21-22,24-25,38H,9-10,20,23H2,1-5H3,(H,43,48)(H,44,47)(H,45,49);5-7H2,1-4H3,(H,10,11);4H,3H2,1-2H3,(H,6,8);3H,1H2,2H3;1-2H3/t24?,25-,38?;;;;/m0..../s1.
What are the key properties of tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene?
tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene has a molecular weight of 1098.82 g/mol, XLogP of 9.29, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butylcarbamate;4-(4-chlorophenyl)-N-[2-cyclopropylidene-2-[[(10S)-3,18-dimethoxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]ethyl]benzamide;2-formamido-N,N-dimethylacetamide;methoxymethane;prop-1-ene is sourced from PubChem (CID 144633204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).