acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde

C49H70F3N5O8 — CID 144570721

About acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde

acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde (PubChem CID 144570721) has the molecular formula C49H70F3N5O8 and a molecular weight of 914.12 g/mol. Its IUPAC name is acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde.

Molecular Properties

• Compound Name: acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde
• PubChem CID: 144570721
• Molecular Formula: C49H70F3N5O8
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.52
• IUPAC Name: acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde
• SMILES: C#C.C=O.CC1(C)CC1.CC[C@@](C)(C[C@@]1(C)CC2C(=O)NC3(C(=O)NC)CC3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)c1c(O)c(C(F)(F)F)nc2ccc(OC)cc12
• InChI: InChI=1S/C41H56F3N5O7.C5H10.C2H2.CH2O/c1-9-39(6,30-26-19-25(55-8)17-18-27(26)46-32(31(30)50)41(42,43)44)22-38(5)21-29-33(51)48-40(35(53)45-7)20-24(40)15-13-11-10-12-14-16-28(34(52)49(29)23-38)47-36(54)56-37(2,3)4;1-5(2)3-4-5;2*1-2/h13,15,17-19,24,28-29,50H,9-12,14,16,20-23H2,1-8H3,(H,45,53)(H,47,54)(H,48,51);3-4H2,1-2H3;1-2H;1H2/b15-13-;;;/t24?,28-,29?,38+,39-,40?;;;/m0.../s1
• InChIKey: AENUYWFXBPPXRD-AQGXAFBHSA-N
• XLogP: 8.54
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde?

The IUPAC name of acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde (CID 144570721) is acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde.

What is the SMILES notation for acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde?

The canonical SMILES for acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde is C#C.C=O.CC1(C)CC1.CC[C@@](C)(C[C@@]1(C)CC2C(=O)NC3(C(=O)NC)CC3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)c1c(O)c(C(F)(F)F)nc2ccc(OC)cc12.

What is the InChIKey of acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde?

The InChIKey is AENUYWFXBPPXRD-AQGXAFBHSA-N. The full InChI is InChI=1S/C41H56F3N5O7.C5H10.C2H2.CH2O/c1-9-39(6,30-26-19-25(55-8)17-18-27(26)46-32(31(30)50)41(42,43)44)22-38(5)21-29-33(51)48-40(35(53)45-7)20-24(40)15-13-11-10-12-14-16-28(34(52)49(29)23-38)47-36(54)56-37(2,3)4;1-5(2)3-4-5;2*1-2/h13,15,17-19,24,28-29,50H,9-12,14,16,20-23H2,1-8H3,(H,45,53)(H,47,54)(H,48,51);3-4H2,1-2H3;1-2H;1H2/b15-13-;;;/t24?,28-,29?,38+,39-,40?;;;/m0.../s1.

What are the key properties of acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde?

acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde has a molecular weight of 914.12 g/mol, XLogP of 8.54, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;tert-butyl N-[(6S,7Z,14S,18S)-18-[(2S)-2-[3-hydroxy-6-methoxy-2-(trifluoromethyl)quinolin-4-yl]-2-methylbutyl]-18-methyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1,1-dimethylcyclopropane;formaldehyde is sourced from PubChem (CID 144570721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).