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

C51H64ClN5O12 — CID 144964623

About 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

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 (PubChem CID 144964623) has the molecular formula C51H64ClN5O12 and a molecular weight of 974.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144964623
• Molecular Formula: C51H64ClN5O12
• Molecular Weight: 974.55 g/mol
• Exact Mass: 973.42
• IUPAC Name: 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
• SMILES: CC.CCCCNC(=O)OC(C)(C)C.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H39ClN4O10.C9H19NO2.C2H6/c1-40(2,3)55-39(53)54-32-16-12-26-19-29(32)28-17-22(5-15-31(28)46)18-30(38(51)52)44-33(47)20-42-37(50)35(26)45(4)34(48)21-43-36(49)25-8-6-23(7-9-25)24-10-13-27(41)14-11-24;1-5-6-7-10-8(11)12-9(2,3)4;1-2/h5-17,19,30,35,46H,18,20-21H2,1-4H3,(H,42,50)(H,43,49)(H,44,47)(H,51,52);5-7H2,1-4H3,(H,10,11);1-2H3
• InChIKey: RJPNJJYIUXOSTL-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 239.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.55
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.CCCCNC(=O)OC(C)(C)C.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is RJPNJJYIUXOSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN4O10.C9H19NO2.C2H6/c1-40(2,3)55-39(53)54-32-16-12-26-19-29(32)28-17-22(5-15-31(28)46)18-30(38(51)52)44-33(47)20-42-37(50)35(26)45(4)34(48)21-43-36(49)25-8-6-23(7-9-25)24-10-13-27(41)14-11-24;1-5-6-7-10-8(11)12-9(2,3)4;1-2/h5-17,19,30,35,46H,18,20-21H2,1-4H3,(H,42,50)(H,43,49)(H,44,47)(H,51,52);5-7H2,1-4H3,(H,10,11);1-2H3.

What are the key properties of 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?

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 has a molecular weight of 974.55 g/mol, XLogP of 8.20, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144964623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).