tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate

C60H79N11O12 — CID 147713294

About tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate

tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate (PubChem CID 147713294) has the molecular formula C60H79N11O12 and a molecular weight of 1146.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate
• PubChem CID: 147713294
• Molecular Formula: C60H79N11O12
• Molecular Weight: 1146.36 g/mol
• Exact Mass: 1145.59
• IUPAC Name: tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate
• SMILES: Cc1nc(-c2ccc(OC3CCCCC3)cc2)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C60H79N11O12/c1-35-49(36(2)67-51(66-35)39-17-20-42(21-18-39)81-41-14-12-11-13-15-41)54(74)69-45(24-25-61)56(76)71(10)50-40-19-23-48(80-31-29-65-58(78)83-60(7,8)9)44(34-40)43-32-38(16-22-47(43)79-30-28-64-57(77)82-59(4,5)6)33-46(53(73)63-27-26-62)70-52(72)37(3)68-55(50)75/h16-23,32,34,37,41,45-46,50H,11-15,24-25,27-31,33,61H2,1-10H3,(H,63,73)(H,64,77)(H,65,78)(H,68,75)(H,69,74)(H,70,72)/t37-,45-,46-,50-/m0/s1
• InChIKey: GVDCNOICSZKYAL-YORFXGDDSA-N
• XLogP: 5.78
• TPSA: 316.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.36
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate (CID 147713294) is tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate is Cc1nc(-c2ccc(OC3CCCCC3)cc2)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate?

The InChIKey is GVDCNOICSZKYAL-YORFXGDDSA-N. The full InChI is InChI=1S/C60H79N11O12/c1-35-49(36(2)67-51(66-35)39-17-20-42(21-18-39)81-41-14-12-11-13-15-41)54(74)69-45(24-25-61)56(76)71(10)50-40-19-23-48(80-31-29-65-58(78)83-60(7,8)9)44(34-40)43-32-38(16-22-47(43)79-30-28-64-57(77)82-59(4,5)6)33-46(53(73)63-27-26-62)70-52(72)37(3)68-55(50)75/h16-23,32,34,37,41,45-46,50H,11-15,24-25,27-31,33,61H2,1-10H3,(H,63,73)(H,64,77)(H,65,78)(H,68,75)(H,69,74)(H,70,72)/t37-,45-,46-,50-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate?

tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate has a molecular weight of 1146.36 g/mol, XLogP of 5.78, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-4-amino-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-13-(cyanomethylcarbamoyl)-10-methyl-18-[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-3-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 147713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).