methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C55H71FN8O12 — CID 154030165

About methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 154030165) has the molecular formula C55H71FN8O12 and a molecular weight of 1055.21 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 154030165
• Molecular Formula: C55H71FN8O12
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.52
• IUPAC Name: methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C55H71FN8O12/c1-29-42(30(2)60-45(59-29)33-15-18-35(19-16-33)53(4,5)6)47(67)62-39(21-22-57-51(71)75-54(7,8)9)49(69)64(13)43-34-17-20-41(74-24-23-58-52(72)76-55(10,11)12)36(28-34)37-25-32(26-38(56)44(37)65)27-40(50(70)73-14)63-46(66)31(3)61-48(43)68/h15-20,25-26,28,31,39-40,43,65H,21-24,27H2,1-14H3,(H,57,71)(H,58,72)(H,61,68)(H,62,67)(H,63,66)/t31-,39-,40-,43-/m0/s1
• InChIKey: NVVCFIPOTDIDIK-PFFAWUIFSA-N
• XLogP: 6.40
• TPSA: 265.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.21
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 154030165) is methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is NVVCFIPOTDIDIK-PFFAWUIFSA-N. The full InChI is InChI=1S/C55H71FN8O12/c1-29-42(30(2)60-45(59-29)33-15-18-35(19-16-33)53(4,5)6)47(67)62-39(21-22-57-51(71)75-54(7,8)9)49(69)64(13)43-34-17-20-41(74-24-23-58-52(72)76-55(10,11)12)36(28-34)37-25-32(26-38(56)44(37)65)27-40(50(70)73-14)63-46(66)31(3)61-48(43)68/h15-20,25-26,28,31,39-40,43,65H,21-24,27H2,1-14H3,(H,57,71)(H,58,72)(H,61,68)(H,62,67)(H,63,66)/t31-,39-,40-,43-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1055.21 g/mol, XLogP of 6.40, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-14-[[(2S)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 154030165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).