(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C89H144N20O34 — CID 56603671

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 56603671) has the molecular formula C89H144N20O34 and a molecular weight of 2038.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 56603671
• Molecular Formula: C89H144N20O34
• Molecular Weight: 2038.24 g/mol
• Exact Mass: 2037.02
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)NC1C(O[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)Cc2ccc(O)cc2)CC(CO)C(O)C1O[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C89H144N20O34/c1-41(2)29-57(89(140)141)106-86(137)69(42(3)4)94-34-49(30-46-16-18-50(115)19-17-46)98-85(136)60-15-12-28-109(60)88(139)55(14-9-11-27-91)104-79(130)51(13-8-10-26-90)103-87(138)70(44(6)142-61-31-48(38-111)73(125)76(71(61)97-45(7)114)143-62-32-47(37-110)72(124)75(127)74(62)126)108-77(128)43(5)96-82(133)56(33-63(92)116)105-83(134)58(39-112)100-66(119)36-93-65(118)35-95-78(129)52(21-24-67(120)121)101-81(132)54(22-25-68(122)123)102-84(135)59(40-113)107-80(131)53-20-23-64(117)99-53/h16-19,41-44,47-49,51-62,69-76,94,110-113,115,124-127H,8-15,20-40,90-91H2,1-7H3,(H2,92,116)(H,93,118)(H,95,129)(H,96,133)(H,97,114)(H,98,136)(H,99,117)(H,100,119)(H,101,132)(H,102,135)(H,103,138)(H,104,130)(H,105,134)(H,106,137)(H,107,131)(H,108,128)(H,120,121)(H,122,123)(H,140,141)/t43-,44-,47-,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61?,62+,69-,70+,71?,72+,73?,74+,75+,76?/m0/s1
• InChIKey: BDYYRSHYAJPHLA-CDMGOGEFSA-N
• XLogP: -12.12
• TPSA: 876.40 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.24
LogP ≤ 5	-12.12
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 56603671) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(=O)NC1C(O[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)Cc2ccc(O)cc2)CC(CO)C(O)C1O[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is BDYYRSHYAJPHLA-CDMGOGEFSA-N. The full InChI is InChI=1S/C89H144N20O34/c1-41(2)29-57(89(140)141)106-86(137)69(42(3)4)94-34-49(30-46-16-18-50(115)19-17-46)98-85(136)60-15-12-28-109(60)88(139)55(14-9-11-27-91)104-79(130)51(13-8-10-26-90)103-87(138)70(44(6)142-61-31-48(38-111)73(125)76(71(61)97-45(7)114)143-62-32-47(37-110)72(124)75(127)74(62)126)108-77(128)43(5)96-82(133)56(33-63(92)116)105-83(134)58(39-112)100-66(119)36-93-65(118)35-95-78(129)52(21-24-67(120)121)101-81(132)54(22-25-68(122)123)102-84(135)59(40-113)107-80(131)53-20-23-64(117)99-53/h16-19,41-44,47-49,51-62,69-76,94,110-113,115,124-127H,8-15,20-40,90-91H2,1-7H3,(H2,92,116)(H,93,118)(H,95,129)(H,96,133)(H,97,114)(H,98,136)(H,99,117)(H,100,119)(H,101,132)(H,102,135)(H,103,138)(H,104,130)(H,105,134)(H,106,137)(H,107,131)(H,108,128)(H,120,121)(H,122,123)(H,140,141)/t43-,44-,47-,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61?,62+,69-,70+,71?,72+,73?,74+,75+,76?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 2038.24 g/mol, XLogP of -12.12, 62 rotatable bonds, 31 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3S)-3-[2-acetamido-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2S,3R,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).