N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide

C129H209N15O36 — CID 159334919

About N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide

N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide (PubChem CID 159334919) has the molecular formula C129H209N15O36 and a molecular weight of 2546.16 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide
• PubChem CID: 159334919
• Molecular Formula: C129H209N15O36
• Molecular Weight: 2546.16 g/mol
• Exact Mass: 2544.50
• IUPAC Name: N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide
• SMILES: CC(=O)NC1[C@H](OCCCNC(=O)CCCCCCC(=O)CCCCCCC(=O)COc2ccc(-c3cccc(C)c3)cc2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H]1O.CCCCCCCC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(C)=O)C(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C77H131N13O16.C52H78N2O20/c1-7-8-9-10-11-19-26-54(44-57(94)27-20-15-22-40-83-70(99)28-21-13-12-16-23-50(4)91)71(100)86-62(31-37-80)69(98)48-59(52(6)93)75(104)87-61(30-36-79)66(95)45-55-34-41-84-74(103)58(51(5)92)47-68(97)63(32-38-81)88-76(105)64(33-39-82)89-77(106)65(42-49(2)3)90-73(102)56(43-53-24-17-14-18-25-53)46-67(96)60(29-35-78)85-72(55)101;1-30-13-11-14-33(25-30)32-19-21-36(22-20-32)69-29-35(60)17-9-4-3-7-15-34(59)16-8-5-6-10-18-40(61)53-23-12-24-68-50-41(54-31(2)58)44(64)48(39(28-57)72-50)73-52-47(67)49(43(63)38(27-56)71-52)74-51-46(66)45(65)42(62)37(26-55)70-51/h14,17-18,24-25,49,51-52,54-56,58-65,92-93H,7-13,15-16,19-23,26-48,78-82H2,1-6H3,(H,83,99)(H,84,103)(H,85,101)(H,86,100)(H,87,104)(H,88,105)(H,89,106)(H,90,102);11,13-14,19-22,25,37-39,41-52,55-57,62-67H,3-10,12,15-18,23-24,26-29H2,1-2H3,(H,53,61)(H,54,58)/t51-,52-,54-,55-,56+,58+,59+,60+,61+,62+,63+,64+,65+;37?,38?,39?,41?,42-,43-,44+,45-,46?,47?,48+,49-,50+,51+,52-/m10/s1
• InChIKey: LFKIJYTWXJVTRM-AXTXSRLCSA-N
• XLogP: 2.42
• TPSA: 844.80 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 79
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.16
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide?

The IUPAC name of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide (CID 159334919) is N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide.

What is the SMILES notation for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide?

The canonical SMILES for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide is CC(=O)NC1[C@H](OCCCNC(=O)CCCCCCC(=O)CCCCCCC(=O)COc2ccc(-c3cccc(C)c3)cc2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H]1O.CCCCCCCC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(C)=O)C(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide?

The InChIKey is LFKIJYTWXJVTRM-AXTXSRLCSA-N. The full InChI is InChI=1S/C77H131N13O16.C52H78N2O20/c1-7-8-9-10-11-19-26-54(44-57(94)27-20-15-22-40-83-70(99)28-21-13-12-16-23-50(4)91)71(100)86-62(31-37-80)69(98)48-59(52(6)93)75(104)87-61(30-36-79)66(95)45-55-34-41-84-74(103)58(51(5)92)47-68(97)63(32-38-81)88-76(105)64(33-39-82)89-77(106)65(42-49(2)3)90-73(102)56(43-53-24-17-14-18-25-53)46-67(96)60(29-35-78)85-72(55)101;1-30-13-11-14-33(25-30)32-19-21-36(22-20-32)69-29-35(60)17-9-4-3-7-15-34(59)16-8-5-6-10-18-40(61)53-23-12-24-68-50-41(54-31(2)58)44(64)48(39(28-57)72-50)73-52-47(67)49(43(63)38(27-56)71-52)74-51-46(66)45(65)42(62)37(26-55)70-51/h14,17-18,24-25,49,51-52,54-56,58-65,92-93H,7-13,15-16,19-23,26-48,78-82H2,1-6H3,(H,83,99)(H,84,103)(H,85,101)(H,86,100)(H,87,104)(H,88,105)(H,89,106)(H,90,102);11,13-14,19-22,25,37-39,41-52,55-57,62-67H,3-10,12,15-18,23-24,26-29H2,1-2H3,(H,53,61)(H,54,58)/t51-,52-,54-,55-,56+,58+,59+,60+,61+,62+,63+,64+,65+;37?,38?,39?,41?,42-,43-,44+,45-,46?,47?,48+,49-,50+,51+,52-/m10/s1.

What are the key properties of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide?

N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide has a molecular weight of 2546.16 g/mol, XLogP of 2.42, 79 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-16-[4-(3-methylphenyl)phenoxy]-8,15-dioxohexadecanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-(8-oxononanoylamino)heptyl]decanamide is sourced from PubChem (CID 159334919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).