6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C66H104N12O13S — CID 118120089

About 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 118120089) has the molecular formula C66H104N12O13S and a molecular weight of 1305.70 g/mol. Its IUPAC name is 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 118120089
• Molecular Formula: C66H104N12O13S
• Molecular Weight: 1305.70 g/mol
• Exact Mass: 1304.76
• IUPAC Name: 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• 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@H](C(C)C)N(C)C(=O)COc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C66H104N12O13S/c1-14-43(8)58(51(88-12)38-53(80)78-34-22-26-50(78)59(89-13)44(9)60(82)73-49(64-69-33-36-92-64)37-45-23-17-15-18-24-45)77(11)65(86)56(41(4)5)75-63(85)57(42(6)7)76(10)54(81)39-90-47-30-28-46(29-31-47)71-61(83)48(25-21-32-70-66(67)87)72-62(84)55(40(2)3)74-52(79)27-19-16-20-35-91-68/h15,17-18,23-24,28-31,33,36,40-44,48-51,55-59H,14,16,19-22,25-27,32,34-35,37-39,68H2,1-13H3,(H,71,83)(H,72,84)(H,73,82)(H,74,79)(H,75,85)(H3,67,70,87)/t43-,44+,48-,49-,50-,51+,55-,56-,57-,58-,59+/m0/s1
• InChIKey: DLIJRTZWUADNMS-ATASDNQRSA-N
• XLogP: 5.63
• TPSA: 337.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 118120089) is 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide 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@H](C(C)C)N(C)C(=O)COc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCON)C(C)C)cc1)C(C)C.

What is the InChIKey of 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is DLIJRTZWUADNMS-ATASDNQRSA-N. The full InChI is InChI=1S/C66H104N12O13S/c1-14-43(8)58(51(88-12)38-53(80)78-34-22-26-50(78)59(89-13)44(9)60(82)73-49(64-69-33-36-92-64)37-45-23-17-15-18-24-45)77(11)65(86)56(41(4)5)75-63(85)57(42(6)7)76(10)54(81)39-90-47-30-28-46(29-31-47)71-61(83)48(25-21-32-70-66(67)87)72-62(84)55(40(2)3)74-52(79)27-19-16-20-35-91-68/h15,17-18,23-24,28-31,33,36,40-44,48-51,55-59H,14,16,19-22,25-27,32,34-35,37-39,68H2,1-13H3,(H,71,83)(H,72,84)(H,73,82)(H,74,79)(H,75,85)(H3,67,70,87)/t43-,44+,48-,49-,50-,51+,55-,56-,57-,58-,59+/m0/s1.

What are the key properties of 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 1305.70 g/mol, XLogP of 5.63, 40 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 118120089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).