5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene

C67H108N12O13S3 — CID 134233182

About 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene

5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene (PubChem CID 134233182) has the molecular formula C67H108N12O13S3 and a molecular weight of 1385.87 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene.

Molecular Properties

• Compound Name: 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene
• PubChem CID: 134233182
• Molecular Formula: C67H108N12O13S3
• Molecular Weight: 1385.87 g/mol
• Exact Mass: 1384.73
• IUPAC Name: 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C1CC1)S(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCCCCNc2nc3nc(n2)SC2CCCCCCCC(CC2)S3)cc1
• InChI: InChI=1S/C67H108N12O13S3/c1-13-43(6)58(53(90-11)38-55(81)78-36-22-25-52(78)59(91-12)44(7)60(83)72-51(37-41(2)3)63(86)79(95(88)89)48-31-32-48)76(9)56(82)39-69-62(85)57(42(4)5)77(10)67(87)92-40-46-27-29-47(30-28-46)71-61(84)45(8)70-54(80)26-20-17-21-35-68-64-73-65-75-66(74-64)94-50-24-19-16-14-15-18-23-49(93-65)33-34-50/h27-30,41-45,48-53,57-59H,13-26,31-40H2,1-12H3,(H,69,85)(H,70,80)(H,71,84)(H,72,83)(H,88,89)(H,68,73,74,75)/t43-,44+,45-,49?,50?,51-,52-,53+,57?,58-,59+/m0/s1
• InChIKey: GNANLSAJGQWPFZ-VLOLRPDISA-N
• XLogP: 8.73
• TPSA: 313.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.87
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene?

The IUPAC name of 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene (CID 134233182) is 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene.

What is the SMILES notation for 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene?

The canonical SMILES for 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C1CC1)S(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CCCCCNc2nc3nc(n2)SC2CCCCCCCC(CC2)S3)cc1.

What is the InChIKey of 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene?

The InChIKey is GNANLSAJGQWPFZ-VLOLRPDISA-N. The full InChI is InChI=1S/C67H108N12O13S3/c1-13-43(6)58(53(90-11)38-55(81)78-36-22-25-52(78)59(91-12)44(7)60(83)72-51(37-41(2)3)63(86)79(95(88)89)48-31-32-48)76(9)56(82)39-69-62(85)57(42(4)5)77(10)67(87)92-40-46-27-29-47(30-28-46)71-61(84)45(8)70-54(80)26-20-17-21-35-68-64-73-65-75-66(74-64)94-50-24-19-16-14-15-18-23-49(93-65)33-34-50/h27-30,41-45,48-53,57-59H,13-26,31-40H2,1-12H3,(H,69,85)(H,70,80)(H,71,84)(H,72,83)(H,88,89)(H,68,73,74,75)/t43-,44+,45-,49?,50?,51-,52-,53+,57?,58-,59+/m0/s1.

What are the key properties of 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene?

5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene has a molecular weight of 1385.87 g/mol, XLogP of 8.73, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(2S)-1-[4-[[[1-[[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[cyclopropyl(sulfino)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2,8-dithia-4,6,19-triazatricyclo[7.7.2.13,7]nonadeca-3(19),4,6-triene is sourced from PubChem (CID 134233182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).