(4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C79H105Cl3N14O30 — CID 102065274

About (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 102065274) has the molecular formula C79H105Cl3N14O30 and a molecular weight of 1837.14 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 102065274
• Molecular Formula: C79H105Cl3N14O30
• Molecular Weight: 1837.14 g/mol
• Exact Mass: 1834.62
• IUPAC Name: (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@H]1N=[N+]=[N-])[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C79H105Cl3N14O30/c1-9-36(2)52(67(109)89-55(39(5)100)68(110)87-53(37(3)98)64(83)106)86-65(107)48-28-20-32-96(48)72(114)56(40(6)101)90-70(112)57(91-69(111)54(38(4)99)88-66(108)47-27-19-31-95(47)71(113)46(85-42(8)102)29-30-51(103)104)41(7)121-77-59(93-94-84)62(60(105)49(33-97)122-77)126-76-58(92-78(118)120-35-79(80,81)82)63(125-75(117)45-25-17-12-18-26-45)61(124-74(116)44-23-15-11-16-24-44)50(123-76)34-119-73(115)43-21-13-10-14-22-43/h10-18,21-26,36-41,46-50,52-63,76-77,97-101,105H,9,19-20,27-35H2,1-8H3,(H2,83,106)(H,85,102)(H,86,107)(H,87,110)(H,88,108)(H,89,109)(H,90,112)(H,91,111)(H,92,118)(H,103,104)/t36-,37+,38+,39+,40+,41+,46-,47-,48-,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62+,63+,76-,77-/m0/s1
• InChIKey: FECBROMILAMSDA-QGQYPQDESA-N
• XLogP: -1.65
• TPSA: 649.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.14
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 102065274) is (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@H]1N=[N+]=[N-])[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is FECBROMILAMSDA-QGQYPQDESA-N. The full InChI is InChI=1S/C79H105Cl3N14O30/c1-9-36(2)52(67(109)89-55(39(5)100)68(110)87-53(37(3)98)64(83)106)86-65(107)48-28-20-32-96(48)72(114)56(40(6)101)90-70(112)57(91-69(111)54(38(4)99)88-66(108)47-27-19-31-95(47)71(113)46(85-42(8)102)29-30-51(103)104)41(7)121-77-59(93-94-84)62(60(105)49(33-97)122-77)126-76-58(92-78(118)120-35-79(80,81)82)63(125-75(117)45-25-17-12-18-26-45)61(124-74(116)44-23-15-11-16-24-44)50(123-76)34-119-73(115)43-21-13-10-14-22-43/h10-18,21-26,36-41,46-50,52-63,76-77,97-101,105H,9,19-20,27-35H2,1-8H3,(H2,83,106)(H,85,102)(H,86,107)(H,87,110)(H,88,108)(H,89,109)(H,90,112)(H,91,111)(H,92,118)(H,103,104)/t36-,37+,38+,39+,40+,41+,46-,47-,48-,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62+,63+,76-,77-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1837.14 g/mol, XLogP of -1.65, 41 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 102065274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).