tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide

C78H120BrN9O25S2 — CID 72725397

About tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide (PubChem CID 72725397) has the molecular formula C78H120BrN9O25S2 and a molecular weight of 1727.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide
• PubChem CID: 72725397
• Molecular Formula: C78H120BrN9O25S2
• Molecular Weight: 1727.89 g/mol
• Exact Mass: 1725.70
• IUPAC Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide
• SMILES: CN1/C(=C/c2cc[n+](CCCCC(=O)NCCSC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]4O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)c3ccccc23)Sc2ccccc21.[Br-]
• InChI: InChI=1S/C78H119N9O25S2.BrH/c1-73(2,3)107-67(95)80-38-47-56(90)58(92)53(84-71(99)111-77(13,14)15)64(101-47)104-61-44(83-70(98)110-76(10,11)12)37-43(82-69(97)109-75(7,8)9)55(89)63(61)106-66-60(94)62(105-65-54(85-72(100)112-78(16,17)18)59(93)57(91)48(102-65)39-81-68(96)108-74(4,5)6)49(103-66)40-113-35-32-79-51(88)30-24-25-33-87-34-31-41(42-26-20-21-27-45(42)87)36-52-86(19)46-28-22-23-29-50(46)114-52;/h20-23,26-29,31,34,36,43-44,47-49,53-66,89-94H,24-25,30,32-33,35,37-40H2,1-19H3,(H6-,79,80,81,82,83,84,85,88,95,96,97,98,99,100);1H/t43-,44+,47-,48+,49-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+;/m1./s1
• InChIKey: MEFQCWULMZBQOY-ZHDQMHKASA-N
• XLogP: 3.21
• TPSA: 442.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide?

The IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide (CID 72725397) is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide.

What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide?

The canonical SMILES for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide is CN1/C(=C/c2cc[n+](CCCCC(=O)NCCSC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]4O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)c3ccccc23)Sc2ccccc21.[Br-].

What is the InChIKey of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide?

The InChIKey is MEFQCWULMZBQOY-ZHDQMHKASA-N. The full InChI is InChI=1S/C78H119N9O25S2.BrH/c1-73(2,3)107-67(95)80-38-47-56(90)58(92)53(84-71(99)111-77(13,14)15)64(101-47)104-61-44(83-70(98)110-76(10,11)12)37-43(82-69(97)109-75(7,8)9)55(89)63(61)106-66-60(94)62(105-65-54(85-72(100)112-78(16,17)18)59(93)57(91)48(102-65)39-81-68(96)108-74(4,5)6)49(103-66)40-113-35-32-79-51(88)30-24-25-33-87-34-31-41(42-26-20-21-27-45(42)87)36-52-86(19)46-28-22-23-29-50(46)114-52;/h20-23,26-29,31,34,36,43-44,47-49,53-66,89-94H,24-25,30,32-33,35,37-40H2,1-19H3,(H6-,79,80,81,82,83,84,85,88,95,96,97,98,99,100);1H/t43-,44+,47-,48+,49-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+;/m1./s1.

What are the key properties of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide?

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide has a molecular weight of 1727.89 g/mol, XLogP of 3.21, 25 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[2-[5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanoylamino]ethylsulfanylmethyl]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate bromide is sourced from PubChem (CID 72725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).