(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

C91H138N20O27S — CID 167613590

About (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (PubChem CID 167613590) has the molecular formula C91H138N20O27S and a molecular weight of 1976.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
• PubChem CID: 167613590
• Molecular Formula: C91H138N20O27S
• Molecular Weight: 1976.28 g/mol
• Exact Mass: 1974.98
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O.CC[C@H](NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)[C@@H](O)CO)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O
• InChI: InChI=1S/C60H86N10O15.C31H52N10O12S/c1-11-35(3)50(68-48(75)32-62-51(76)43(30-64-57(83)85-59(8,9)10)67-53(78)49(61)36(4)45(72)34-71)54(79)63-31-47(74)65-41(12-2)52(77)66-42(55(80)70-33-40(84-58(5,6)7)28-44(70)56(81)82)29-46(73)69-60(37-22-16-13-17-23-37,38-24-18-14-19-25-38)39-26-20-15-21-27-39;1-4-13(2)24-29(51)35-8-22(46)36-18(12-54)27(49)37-16(6-21(33)45)31(53)41-10-15(43)5-19(41)28(50)40-25(14(3)20(44)11-42)30(52)38-17(7-32)26(48)34-9-23(47)39-24/h13-27,35-36,40-45,49-50,71-72H,11-12,28-34,61H2,1-10H3,(H,62,76)(H,63,79)(H,64,83)(H,65,74)(H,66,77)(H,67,78)(H,68,75)(H,69,73)(H,81,82);13-20,24-25,42-44,54H,4-12,32H2,1-3H3,(H2,33,45)(H,34,48)(H,35,51)(H,36,46)(H,37,49)(H,38,52)(H,39,47)(H,40,50)/t35-,36-,40+,41-,42-,43-,44-,45-,49-,50?;13-,14-,15+,16-,17-,18-,19-,20-,24-,25-/m00/s1
• InChIKey: LKHDIRQATOLORL-FSATWPTMSA-N
• XLogP: -6.76
• TPSA: 729.16 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.28
LogP ≤ 5	-6.76
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (CID 167613590) is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O.CC[C@H](NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)[C@@H](O)CO)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The InChIKey is LKHDIRQATOLORL-FSATWPTMSA-N. The full InChI is InChI=1S/C60H86N10O15.C31H52N10O12S/c1-11-35(3)50(68-48(75)32-62-51(76)43(30-64-57(83)85-59(8,9)10)67-53(78)49(61)36(4)45(72)34-71)54(79)63-31-47(74)65-41(12-2)52(77)66-42(55(80)70-33-40(84-58(5,6)7)28-44(70)56(81)82)29-46(73)69-60(37-22-16-13-17-23-37,38-24-18-14-19-25-38)39-26-20-15-21-27-39;1-4-13(2)24-29(51)35-8-22(46)36-18(12-54)27(49)37-16(6-21(33)45)31(53)41-10-15(43)5-19(41)28(50)40-25(14(3)20(44)11-42)30(52)38-17(7-32)26(48)34-9-23(47)39-24/h13-27,35-36,40-45,49-50,71-72H,11-12,28-34,61H2,1-10H3,(H,62,76)(H,63,79)(H,64,83)(H,65,74)(H,66,77)(H,67,78)(H,68,75)(H,69,73)(H,81,82);13-20,24-25,42-44,54H,4-12,32H2,1-3H3,(H2,33,45)(H,34,48)(H,35,51)(H,36,46)(H,37,49)(H,38,52)(H,39,47)(H,40,50)/t35-,36-,40+,41-,42-,43-,44-,45-,49-,50?;13-,14-,15+,16-,17-,18-,19-,20-,24-,25-/m00/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide has a molecular weight of 1976.28 g/mol, XLogP of -6.76, 38 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[[(3S)-2-[[2-[[(2S)-2-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid;2-[(3S,6R,12S,18S,21S,24S,26R)-18-(aminomethyl)-12-[(2S)-butan-2-yl]-21-[(2R,3R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-2,5,8,11,14,17,20,23-octaoxo-6-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is sourced from PubChem (CID 167613590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).