(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C101H163N11O47 — CID 167570364

IUPAC(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1O[C@@H](O[C@@H]2C(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC(C(=O)CCCN)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=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)CCCN)CC(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C101H163N11O47/c1-54-80(123)84(127)86(129)98(150-54)158-88-61(105-92(131)63-47-74(119)111-100(137)107-63)43-58(65(116)15-9-19-102)45-67(88)154-96-78(90(82(125)71(50-113)156-96)152-69(94(133)134)41-56-11-5-3-6-12-56)109-73(118)18-17-60(115)52-148-39-37-146-35-33-144-31-29-142-27-25-140-23-21-139-22-24-141-26-28-143-30-32-145-34-36-147-38-40-149-53-77(122)104-49-76(121)110-79-91(153-70(95(135)136)42-57-13-7-4-8-14-57)83(126)72(51-114)157-97(79)155-68-46-59(66(117)16-10-20-103)44-62(106-93(132)64-48-75(120)112-101(138)108-64)89(68)159-99-87(130)85(128)81(124)55(2)151-99/h47-48,54-59,61-62,67-72,78-91,96-99,113-114,123-130H,3-46,49-53,102-103H2,1-2H3,(H,104,122)(H,105,131)(H,106,132)(H,109,118)(H,110,121)(H,133,134)(H,135,136)(H2,107,111,119,137)(H2,108,112,120,138)/t54?,55?,58?,59?,61?,62?,67-,68-,69+,70+,71+,72+,78?,79?,80-,81-,82+,83+,84+,85+,86?,87?,88-,89-,90?,91?,96-,97-,98+,99+/m1/s1
InChIKeyFVBWBROWUFELFG-IMIGBUIUSA-N
MW2283.45 g/mol
LogP-7.64
Rot. Bonds73

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

(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 167570364) has the molecular formula C101H163N11O47 and a molecular weight of 2283.45 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID167570364
Molecular FormulaC101H163N11O47
Molecular Weight2283.45 g/mol
Exact Mass2282.07
IUPAC Name(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1O[C@@H](O[C@@H]2C(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC(C(=O)CCCN)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=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)CCCN)CC(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C101H163N11O47/c1-54-80(123)84(127)86(129)98(150-54)158-88-61(105-92(131)63-47-74(119)111-100(137)107-63)43-58(65(116)15-9-19-102)45-67(88)154-96-78(90(82(125)71(50-113)156-96)152-69(94(133)134)41-56-11-5-3-6-12-56)109-73(118)18-17-60(115)52-148-39-37-146-35-33-144-31-29-142-27-25-140-23-21-139-22-24-141-26-28-143-30-32-145-34-36-147-38-40-149-53-77(122)104-49-76(121)110-79-91(153-70(95(135)136)42-57-13-7-4-8-14-57)83(126)72(51-114)157-97(79)155-68-46-59(66(117)16-10-20-103)44-62(106-93(132)64-48-75(120)112-101(138)108-64)89(68)159-99-87(130)85(128)81(124)55(2)151-99/h47-48,54-59,61-62,67-72,78-91,96-99,113-114,123-130H,3-46,49-53,102-103H2,1-2H3,(H,104,122)(H,105,131)(H,106,132)(H,109,118)(H,110,121)(H,133,134)(H,135,136)(H2,107,111,119,137)(H2,108,112,120,138)/t54?,55?,58?,59?,61?,62?,67-,68-,69+,70+,71+,72+,78?,79?,80-,81-,82+,83+,84+,85+,86?,87?,88-,89-,90?,91?,96-,97-,98+,99+/m1/s1
InChIKeyFVBWBROWUFELFG-IMIGBUIUSA-N
XLogP-7.64
TPSA850.92 Ų
H-Bond Donors23
H-Bond Acceptors47
Rotatable Bonds73
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002283.45
LogP ≤ 5-7.64
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 167570364) is (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1O[C@@H](O[C@@H]2C(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC(C(=O)CCCN)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)CCC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=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)CCCN)CC(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is FVBWBROWUFELFG-IMIGBUIUSA-N. The full InChI is InChI=1S/C101H163N11O47/c1-54-80(123)84(127)86(129)98(150-54)158-88-61(105-92(131)63-47-74(119)111-100(137)107-63)43-58(65(116)15-9-19-102)45-67(88)154-96-78(90(82(125)71(50-113)156-96)152-69(94(133)134)41-56-11-5-3-6-12-56)109-73(118)18-17-60(115)52-148-39-37-146-35-33-144-31-29-142-27-25-140-23-21-139-22-24-141-26-28-143-30-32-145-34-36-147-38-40-149-53-77(122)104-49-76(121)110-79-91(153-70(95(135)136)42-57-13-7-4-8-14-57)83(126)72(51-114)157-97(79)155-68-46-59(66(117)16-10-20-103)44-62(106-93(132)64-48-75(120)112-101(138)108-64)89(68)159-99-87(130)85(128)81(124)55(2)151-99/h47-48,54-59,61-62,67-72,78-91,96-99,113-114,123-130H,3-46,49-53,102-103H2,1-2H3,(H,104,122)(H,105,131)(H,106,132)(H,109,118)(H,110,121)(H,133,134)(H,135,136)(H2,107,111,119,137)(H2,108,112,120,138)/t54?,55?,58?,59?,61?,62?,67-,68-,69+,70+,71+,72+,78?,79?,80-,81-,82+,83+,84+,85+,86?,87?,88-,89-,90?,91?,96-,97-,98+,99+/m1/s1.
What are the key properties of (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 2283.45 g/mol, XLogP of -7.64, 73 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 167570364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).