3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide

C104H163N15O34 — CID 164954880

About 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide

3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide (PubChem CID 164954880) has the molecular formula C104H163N15O34 and a molecular weight of 2167.52 g/mol. Its IUPAC name is 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide
• PubChem CID: 164954880
• Molecular Formula: C104H163N15O34
• Molecular Weight: 2167.52 g/mol
• Exact Mass: 2166.15
• IUPAC Name: 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide
• SMILES: CCCCCCCC[C@H](CC(=O)CCOCCNC(=O)c1cc(OCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2NC(C)=O)cc(-c2ccccc2)c1)C(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CN)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/C104H163N15O34/c1-7-8-9-10-11-16-24-62(44-67(126)30-39-146-40-37-112-94(138)66-43-64(61-22-17-13-18-23-61)45-68(46-66)148-55-84(131)110-35-19-38-147-102-85(113-59(6)125)88(134)92(83(54-122)151-102)152-104-91(137)93(87(133)82(53-121)150-104)153-103-90(136)89(135)86(132)81(52-120)149-103)95(139)115-72(26-32-106)80(130)50-70(58(5)124)99(143)119-76(51-109)78(128)47-63-29-36-111-98(142)69(57(4)123)49-79(129)73(27-33-107)116-100(144)74(28-34-108)117-101(145)75(41-56(2)3)118-97(141)65(42-60-20-14-12-15-21-60)48-77(127)71(25-31-105)114-96(63)140/h12-15,17-18,20-23,43,45-46,56-58,62-63,65,69-76,81-83,85-93,102-104,120-124,132-137H,7-11,16,19,24-42,44,47-55,105-109H2,1-6H3,(H,110,131)(H,111,142)(H,112,138)(H,113,125)(H,114,140)(H,115,139)(H,116,144)(H,117,145)(H,118,141)(H,119,143)/t57-,58-,62-,63-,65+,69+,70+,71+,72+,73+,74+,75+,76+,81?,82?,83?,85?,86+,87+,88-,89?,90+,91?,92-,93+,102-,103-,104+/m1/s1
• InChIKey: IRQXISIGERHWAC-STZFHLFXSA-N
• XLogP: -5.56
• TPSA: 802.82 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 39
• Rotatable Bonds: 58
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.52
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide?

The IUPAC name of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide (CID 164954880) is 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide.

What is the SMILES notation for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide?

The canonical SMILES for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide is CCCCCCCC[C@H](CC(=O)CCOCCNC(=O)c1cc(OCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2NC(C)=O)cc(-c2ccccc2)c1)C(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CN)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 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide?

The InChIKey is IRQXISIGERHWAC-STZFHLFXSA-N. The full InChI is InChI=1S/C104H163N15O34/c1-7-8-9-10-11-16-24-62(44-67(126)30-39-146-40-37-112-94(138)66-43-64(61-22-17-13-18-23-61)45-68(46-66)148-55-84(131)110-35-19-38-147-102-85(113-59(6)125)88(134)92(83(54-122)151-102)152-104-91(137)93(87(133)82(53-121)150-104)153-103-90(136)89(135)86(132)81(52-120)149-103)95(139)115-72(26-32-106)80(130)50-70(58(5)124)99(143)119-76(51-109)78(128)47-63-29-36-111-98(142)69(57(4)123)49-79(129)73(27-33-107)116-100(144)74(28-34-108)117-101(145)75(41-56(2)3)118-97(141)65(42-60-20-14-12-15-21-60)48-77(127)71(25-31-105)114-96(63)140/h12-15,17-18,20-23,43,45-46,56-58,62-63,65,69-76,81-83,85-93,102-104,120-124,132-137H,7-11,16,19,24-42,44,47-55,105-109H2,1-6H3,(H,110,131)(H,111,142)(H,112,138)(H,113,125)(H,114,140)(H,115,139)(H,116,144)(H,117,145)(H,118,141)(H,119,143)/t57-,58-,62-,63-,65+,69+,70+,71+,72+,73+,74+,75+,76+,81?,82?,83?,85?,86+,87+,88-,89?,90+,91?,92-,93+,102-,103-,104+/m1/s1.

What are the key properties of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide?

3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide has a molecular weight of 2167.52 g/mol, XLogP of -5.56, 58 rotatable bonds, 26 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[(5R)-5-[[(3S,6S,7R)-1-amino-6-[[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]carbamoyl]-3-oxotridecoxy]ethyl]-5-phenylbenzamide is sourced from PubChem (CID 164954880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).