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]-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

C55H72N8O12 — CID 154720512

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]-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]-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 154720512) has the molecular formula C55H72N8O12 and a molecular weight of 1037.22 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]-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]-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: 154720512
• Molecular Formula: C55H72N8O12
• Molecular Weight: 1037.22 g/mol
• Exact Mass: 1036.53
• 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]-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]1Cc2ccc(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/C55H72N8O12/c1-30-43(31(2)59-45(58-30)34-16-19-36(20-17-34)53(4,5)6)47(66)61-39(23-24-56-51(70)74-54(7,8)9)49(68)63(13)44-35-18-22-42(73-26-25-57-52(71)75-55(10,11)12)38(29-35)37-27-33(15-21-41(37)64)28-40(50(69)72-14)62-46(65)32(3)60-48(44)67/h15-22,27,29,32,39-40,44,64H,23-26,28H2,1-14H3,(H,56,70)(H,57,71)(H,60,67)(H,61,66)(H,62,65)/t32-,39-,40-,44-/m0/s1
• InChIKey: KOUHKTBADGCBKK-HDHBUREFSA-N
• XLogP: 6.27
• TPSA: 265.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.22
LogP ≤ 5	6.27
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]-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]-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 154720512) 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]-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]-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]-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]1Cc2ccc(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]-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 KOUHKTBADGCBKK-HDHBUREFSA-N. The full InChI is InChI=1S/C55H72N8O12/c1-30-43(31(2)59-45(58-30)34-16-19-36(20-17-34)53(4,5)6)47(66)61-39(23-24-56-51(70)74-54(7,8)9)49(68)63(13)44-35-18-22-42(73-26-25-57-52(71)75-55(10,11)12)38(29-35)37-27-33(15-21-41(37)64)28-40(50(69)72-14)62-46(65)32(3)60-48(44)67/h15-22,27,29,32,39-40,44,64H,23-26,28H2,1-14H3,(H,56,70)(H,57,71)(H,60,67)(H,61,66)(H,62,65)/t32-,39-,40-,44-/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]-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]-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 1037.22 g/mol, XLogP of 6.27, 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]-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 154720512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).