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

C69H103ClN6O12 — CID 144964704

IUPACacetaldehyde;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
SMILESC=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCCC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2CCC.C=CC.CC.CC.CC=O.CCCCNC(=O)OC(C)(C)C.CO
InChIInChI=1S/C50H58ClN5O8.C9H19NO2.C3H6.C2H4O.2C2H6.CH4O/c1-8-10-12-39(57)29-53-47(60)42-26-32-13-24-43(63-49(62)64-50(4,5)6)41(25-32)40-27-37(19-16-35(40)11-9-2)45(48(61)54-30-44(58)55-42)56(7)31(3)28-52-46(59)36-17-14-33(15-18-36)34-20-22-38(51)23-21-34;1-5-6-7-10-8(11)12-9(2,3)4;1-3-2;1-2-3;3*1-2/h13-25,27,42,45H,3,8-12,26,28-30H2,1-2,4-7H3,(H,52,59)(H,53,60)(H,54,61)(H,55,58);5-7H2,1-4H3,(H,10,11);3H,1H2,2H3;2H,1H3;2*1-2H3;2H,1H3
InChIKeyYUOVMKBAQRILIY-UHFFFAOYSA-N
MW1244.07 g/mol
LogP13.26
Rot. Bonds18

About 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

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 (PubChem CID 144964704) has the molecular formula C69H103ClN6O12 and a molecular weight of 1244.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetaldehyde;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
PubChem CID144964704
Molecular FormulaC69H103ClN6O12
Molecular Weight1244.07 g/mol
Exact Mass1242.73
IUPAC Nameacetaldehyde;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
SMILESC=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCCC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2CCC.C=CC.CC.CC.CC=O.CCCCNC(=O)OC(C)(C)C.CO
InChIInChI=1S/C50H58ClN5O8.C9H19NO2.C3H6.C2H4O.2C2H6.CH4O/c1-8-10-12-39(57)29-53-47(60)42-26-32-13-24-43(63-49(62)64-50(4,5)6)41(25-32)40-27-37(19-16-35(40)11-9-2)45(48(61)54-30-44(58)55-42)56(7)31(3)28-52-46(59)36-17-14-33(15-18-36)34-20-22-38(51)23-21-34;1-5-6-7-10-8(11)12-9(2,3)4;1-3-2;1-2-3;3*1-2/h13-25,27,42,45H,3,8-12,26,28-30H2,1-2,4-7H3,(H,52,59)(H,53,60)(H,54,61)(H,55,58);5-7H2,1-4H3,(H,10,11);3H,1H2,2H3;2H,1H3;2*1-2H3;2H,1H3
InChIKeyYUOVMKBAQRILIY-UHFFFAOYSA-N
XLogP13.26
TPSA247.87 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.07
LogP ≤ 513.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
CID 144964582
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
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
CID 144964624
butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 144964817
(8S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-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 126732426
14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 144964974
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
butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide
CID 144964654
butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide
CID 144633393
tert-butyl [(7S,10S,13S)-7-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-10-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-[[(E,2S)-4-methylsulfonylbut-3-en-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-3-yl] carbonate
CID 126732167
(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
[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(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-oxobutyl] acetate
CID 126732003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCCC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2CCC.C=CC.CC.CC.CC=O.CCCCNC(=O)OC(C)(C)C.CO.
What is the InChIKey of 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?
The InChIKey is YUOVMKBAQRILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58ClN5O8.C9H19NO2.C3H6.C2H4O.2C2H6.CH4O/c1-8-10-12-39(57)29-53-47(60)42-26-32-13-24-43(63-49(62)64-50(4,5)6)41(25-32)40-27-37(19-16-35(40)11-9-2)45(48(61)54-30-44(58)55-42)56(7)31(3)28-52-46(59)36-17-14-33(15-18-36)34-20-22-38(51)23-21-34;1-5-6-7-10-8(11)12-9(2,3)4;1-3-2;1-2-3;3*1-2/h13-25,27,42,45H,3,8-12,26,28-30H2,1-2,4-7H3,(H,52,59)(H,53,60)(H,54,61)(H,55,58);5-7H2,1-4H3,(H,10,11);3H,1H2,2H3;2H,1H3;2*1-2H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1244.07 g/mol, XLogP of 13.26, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144964704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).