methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate

C58H72ClIN6O14 — CID 126732415

About methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate (PubChem CID 126732415) has the molecular formula C58H72ClIN6O14 and a molecular weight of 1239.60 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate
• PubChem CID: 126732415
• Molecular Formula: C58H72ClIN6O14
• Molecular Weight: 1239.60 g/mol
• Exact Mass: 1238.38
• IUPAC Name: methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(cc(I)c2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C58H72ClIN6O14/c1-33-48(67)65-44(52(71)75-12)30-34-16-25-45(77-55(74)80-58(8,9)10)40(29-34)41-31-38(32-42(60)47(41)76-28-27-62-54(73)79-57(5,6)7)46(50(69)63-33)66(11)51(70)43(15-13-14-26-61-53(72)78-56(2,3)4)64-49(68)37-19-17-35(18-20-37)36-21-23-39(59)24-22-36/h16-25,29,31-33,43-44,46H,13-15,26-28,30H2,1-12H3,(H,61,72)(H,62,73)(H,63,69)(H,64,68)(H,65,67)/t33-,43-,44-,46-/m0/s1
• InChIKey: HMASIBLJIGEXTD-NQXFLLMRSA-N
• XLogP: 9.21
• TPSA: 255.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.60
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate?

The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate (CID 126732415) is methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate?

The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate is COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(cc(I)c2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate?

The InChIKey is HMASIBLJIGEXTD-NQXFLLMRSA-N. The full InChI is InChI=1S/C58H72ClIN6O14/c1-33-48(67)65-44(52(71)75-12)30-34-16-25-45(77-55(74)80-58(8,9)10)40(29-34)41-31-38(32-42(60)47(41)76-28-27-62-54(73)79-57(5,6)7)46(50(69)63-33)66(11)51(70)43(15-13-14-26-61-53(72)78-56(2,3)4)64-49(68)37-19-17-35(18-20-37)36-21-23-39(59)24-22-36/h16-25,29,31-33,43-44,46H,13-15,26-28,30H2,1-12H3,(H,61,72)(H,62,73)(H,63,69)(H,64,68)(H,65,67)/t33-,43-,44-,46-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate?

methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate has a molecular weight of 1239.60 g/mol, XLogP of 9.21, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate is sourced from PubChem (CID 126732415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).