(2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C89H149N5O38 — CID 167547256

About (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 167547256) has the molecular formula C89H149N5O38 and a molecular weight of 1897.17 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 167547256
• Molecular Formula: C89H149N5O38
• Molecular Weight: 1897.17 g/mol
• Exact Mass: 1895.99
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCNC(=O)CCOC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)CCC(=O)COCCOCCOCCOCC(=O)NCC(=O)NC2C(O[C@@H](CC3CCCCC3)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]2O[C@@H]2CC(C(=O)CCCNC(=O)CCOC)CC(CC)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C89H149N5O38/c1-7-52-39-54(57(98)21-15-27-90-65(100)25-29-117-5)41-59(80(52)131-88-78(111)76(109)72(105)48(3)123-88)127-86-70(82(74(107)63(44-95)129-86)125-61(84(113)114)37-50-17-11-9-12-18-50)93-67(102)24-23-56(97)46-121-35-33-119-31-32-120-34-36-122-47-69(104)92-43-68(103)94-71-83(126-62(85(115)116)38-51-19-13-10-14-20-51)75(108)64(45-96)130-87(71)128-60-42-55(58(99)22-16-28-91-66(101)26-30-118-6)40-53(8-2)81(60)132-89-79(112)77(110)73(106)49(4)124-89/h48-55,59-64,70-83,86-89,95-96,105-112H,7-47H2,1-6H3,(H,90,100)(H,91,101)(H,92,104)(H,93,102)(H,94,103)(H,113,114)(H,115,116)/t48?,49?,52?,53?,54?,55?,59-,60-,61+,62+,63+,64+,70?,71?,72-,73-,74+,75+,76+,77+,78?,79?,80-,81-,82?,83?,86-,87-,88+,89+/m1/s1
• InChIKey: BYFXNWMCIFXLPP-PWWNOXTFSA-N
• XLogP: -1.67
• TPSA: 621.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 58
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.17
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 167547256) is (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCNC(=O)CCOC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)CCC(=O)COCCOCCOCCOCC(=O)NCC(=O)NC2C(O[C@@H](CC3CCCCC3)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]2O[C@@H]2CC(C(=O)CCCNC(=O)CCOC)CC(CC)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is BYFXNWMCIFXLPP-PWWNOXTFSA-N. The full InChI is InChI=1S/C89H149N5O38/c1-7-52-39-54(57(98)21-15-27-90-65(100)25-29-117-5)41-59(80(52)131-88-78(111)76(109)72(105)48(3)123-88)127-86-70(82(74(107)63(44-95)129-86)125-61(84(113)114)37-50-17-11-9-12-18-50)93-67(102)24-23-56(97)46-121-35-33-119-31-32-120-34-36-122-47-69(104)92-43-68(103)94-71-83(126-62(85(115)116)38-51-19-13-10-14-20-51)75(108)64(45-96)130-87(71)128-60-42-55(58(99)22-16-28-91-66(101)26-30-118-6)40-53(8-2)81(60)132-89-79(112)77(110)73(106)49(4)124-89/h48-55,59-64,70-83,86-89,95-96,105-112H,7-47H2,1-6H3,(H,90,100)(H,91,101)(H,92,104)(H,93,102)(H,94,103)(H,113,114)(H,115,116)/t48?,49?,52?,53?,54?,55?,59-,60-,61+,62+,63+,64+,70?,71?,72-,73-,74+,75+,76+,77+,78?,79?,80-,81-,82?,83?,86-,87-,88+,89+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1897.17 g/mol, XLogP of -1.67, 58 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 167547256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).