(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C79H125N11O21S — CID 159429337

About (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 159429337) has the molecular formula C79H125N11O21S and a molecular weight of 1596.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
• PubChem CID: 159429337
• Molecular Formula: C79H125N11O21S
• Molecular Weight: 1596.99 g/mol
• Exact Mass: 1595.88
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](OCCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(C)=O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C79H125N11O21S/c1-9-46(4)38-47(5)19-15-12-10-11-13-18-22-54(94)40-52-41-64(99)77(111-35-33-81-65(100)28-32-82-73(105)59(39-50-20-16-14-17-21-50)85-75(107)58(37-45(2)3)84-74(106)57(30-36-112-8)83-49(7)92)88-76(108)68-62(97)29-34-89(68)79(110)67(61(96)27-31-80)87-72(104)56(70(102)69(101)51-23-25-53(93)26-24-51)43-63(98)60-42-55(95)44-90(60)78(109)66(48(6)91)86-71(52)103/h14,16-17,20-21,23-26,45-48,52,55-62,64,66-70,77,91,93,95-97,99,101-102H,9-13,15,18-19,22,27-44,80H2,1-8H3,(H,81,100)(H,82,105)(H,83,92)(H,84,106)(H,85,107)(H,86,103)(H,87,104)(H,88,108)/t46-,47+,48+,52-,55+,56-,57-,58-,59-,60-,61+,62-,64+,66-,67-,68-,69-,70-,77+/m0/s1
• InChIKey: LQUBEKXFOCBLAU-PNFAEYQNSA-N
• XLogP: 0.48
• TPSA: 504.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.99
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 159429337) is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](OCCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(C)=O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The InChIKey is LQUBEKXFOCBLAU-PNFAEYQNSA-N. The full InChI is InChI=1S/C79H125N11O21S/c1-9-46(4)38-47(5)19-15-12-10-11-13-18-22-54(94)40-52-41-64(99)77(111-35-33-81-65(100)28-32-82-73(105)59(39-50-20-16-14-17-21-50)85-75(107)58(37-45(2)3)84-74(106)57(30-36-112-8)83-49(7)92)88-76(108)68-62(97)29-34-89(68)79(110)67(61(96)27-31-80)87-72(104)56(70(102)69(101)51-23-25-53(93)26-24-51)43-63(98)60-42-55(95)44-90(60)78(109)66(48(6)91)86-71(52)103/h14,16-17,20-21,23-26,45-48,52,55-62,64,66-70,77,91,93,95-97,99,101-102H,9-13,15,18-19,22,27-44,80H2,1-8H3,(H,81,100)(H,82,105)(H,83,92)(H,84,106)(H,85,107)(H,86,103)(H,87,104)(H,88,108)/t46-,47+,48+,52-,55+,56-,57-,58-,59-,60-,61+,62-,64+,66-,67-,68-,69-,70-,77+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 1596.99 g/mol, XLogP of 0.48, 41 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[3-[2-[[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 159429337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).