(2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide

C82H131N11O21S — CID 160842342

About (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide (PubChem CID 160842342) has the molecular formula C82H131N11O21S and a molecular weight of 1639.07 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 160842342
• Molecular Formula: C82H131N11O21S
• Molecular Weight: 1639.07 g/mol
• Exact Mass: 1637.92
• IUPAC Name: (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](OCCCC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=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/C82H131N11O21S/c1-8-49(4)40-50(5)21-14-11-9-10-12-17-24-56(97)42-54-43-68(103)80(114-37-20-26-64(99)59(84)25-18-19-35-85-76(108)62(41-52-22-15-13-16-23-52)88-78(110)61(39-48(2)3)87-77(109)60(86-47-94)33-38-115-7)91-79(111)71-66(101)32-36-92(71)82(113)70(65(100)31-34-83)90-75(107)58(73(105)72(104)53-27-29-55(96)30-28-53)45-67(102)63-44-57(98)46-93(63)81(112)69(51(6)95)89-74(54)106/h13,15-16,22-23,27-30,47-51,54,57-63,65-66,68-73,80,95-96,98,100-101,103-105H,8-12,14,17-21,24-26,31-46,83-84H2,1-7H3,(H,85,108)(H,86,94)(H,87,109)(H,88,110)(H,89,106)(H,90,107)(H,91,111)/t49-,50+,51+,54-,57+,58-,59-,60-,61-,62-,63-,65+,66-,68+,69-,70-,71-,72-,73-,80+/m0/s1
• InChIKey: UQGUJQSCVZDKQI-XQDAFSQPSA-N
• XLogP: 1.43
• TPSA: 518.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.07
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide (CID 160842342) is (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](OCCCC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=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)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is UQGUJQSCVZDKQI-XQDAFSQPSA-N. The full InChI is InChI=1S/C82H131N11O21S/c1-8-49(4)40-50(5)21-14-11-9-10-12-17-24-56(97)42-54-43-68(103)80(114-37-20-26-64(99)59(84)25-18-19-35-85-76(108)62(41-52-22-15-13-16-23-52)88-78(110)61(39-48(2)3)87-77(109)60(86-47-94)33-38-115-7)91-79(111)71-66(101)32-36-92(71)82(113)70(65(100)31-34-83)90-75(107)58(73(105)72(104)53-27-29-55(96)30-28-53)45-67(102)63-44-57(98)46-93(63)81(112)69(51(6)95)89-74(54)106/h13,15-16,22-23,27-30,47-51,54,57-63,65-66,68-73,80,95-96,98,100-101,103-105H,8-12,14,17-21,24-26,31-46,83-84H2,1-7H3,(H,85,108)(H,86,94)(H,87,109)(H,88,110)(H,89,106)(H,90,107)(H,91,111)/t49-,50+,51+,54-,57+,58-,59-,60-,61-,62-,63-,65+,66-,68+,69-,70-,71-,72-,73-,80+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1639.07 g/mol, XLogP of 1.43, 46 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(5S)-5-amino-9-[[(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]-6-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 160842342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).