[5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium

C69H101N14O14S2+ — CID 174099709

About [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium

[5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium (PubChem CID 174099709) has the molecular formula C69H101N14O14S2+ and a molecular weight of 1414.78 g/mol. Its IUPAC name is [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium.

Molecular Properties

• Compound Name: [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium
• PubChem CID: 174099709
• Molecular Formula: C69H101N14O14S2+
• Molecular Weight: 1414.78 g/mol
• Exact Mass: 1413.71
• IUPAC Name: [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium
• 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](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c2cnc([S+]=O)cn2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C69H100N14O14S2/c1-13-43(6)58(52(95-11)37-55(85)83-34-21-25-51(83)59(96-12)44(7)60(86)78-49(64-72-33-35-98-64)36-45-22-16-14-17-23-45)82(10)65(90)57(42(4)5)80-66(91)69(8,9)81-68(93)97-40-46-27-29-47(30-28-46)76-62(88)48(24-20-32-73-67(70)92)77-63(89)56(41(2)3)79-53(84)26-18-15-19-31-71-61(87)50-38-75-54(99-94)39-74-50/h14,16-17,22-23,27-30,33,35,38-39,41-44,48-49,51-52,56-59H,13,15,18-21,24-26,31-32,34,36-37,40H2,1-12H3,(H9-,70,71,73,76,77,78,79,80,81,84,86,87,88,89,91,92,93)/p+1/t43-,44+,48-,49-,51-,52+,56-,57-,58-,59+/m0/s1
• InChIKey: FPBXAIYGJZAQLL-MYHVKKHXSA-O
• XLogP: 5.89
• TPSA: 382.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium?

The IUPAC name of [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium (CID 174099709) is [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium.

What is the SMILES notation for [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium?

The canonical SMILES for [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium 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](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c2cnc([S+]=O)cn2)C(C)C)cc1)C(C)C.

What is the InChIKey of [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium?

The InChIKey is FPBXAIYGJZAQLL-MYHVKKHXSA-O. The full InChI is InChI=1S/C69H100N14O14S2/c1-13-43(6)58(52(95-11)37-55(85)83-34-21-25-51(83)59(96-12)44(7)60(86)78-49(64-72-33-35-98-64)36-45-22-16-14-17-23-45)82(10)65(90)57(42(4)5)80-66(91)69(8,9)81-68(93)97-40-46-27-29-47(30-28-46)76-62(88)48(24-20-32-73-67(70)92)77-63(89)56(41(2)3)79-53(84)26-18-15-19-31-71-61(87)50-38-75-54(99-94)39-74-50/h14,16-17,22-23,27-30,33,35,38-39,41-44,48-49,51-52,56-59H,13,15,18-21,24-26,31-32,34,36-37,40H2,1-12H3,(H9-,70,71,73,76,77,78,79,80,81,84,86,87,88,89,91,92,93)/p+1/t43-,44+,48-,49-,51-,52+,56-,57-,58-,59+/m0/s1.

What are the key properties of [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium?

[5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium has a molecular weight of 1414.78 g/mol, XLogP of 5.89, 40 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrazin-2-yl]-oxosulfanium is sourced from PubChem (CID 174099709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).