(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C44H54N4O17 — CID 10843438

IUPAC(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H54N4O17/c1-24(61-43-37(45-25(2)49)39(63-28(5)52)38(62-27(4)51)34(65-43)23-59-26(3)50)36(41(55)47-19-9-13-32(47)40(54)48-20-10-14-33(48)42(56)57)46-44(58)60-22-30-15-17-31(18-16-30)64-35(53)21-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,32-34,36-39,43H,9-10,13-14,19-23H2,1-5H3,(H,45,49)(H,46,58)(H,56,57)/t24-,32+,33+,34-,36+,37-,38-,39-,43-/m1/s1
InChIKeyLTCFKHHHVVPJBF-GLQPKSNPSA-N
MW910.93 g/mol
LogP1.56
Rot. Bonds17

About (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 10843438) has the molecular formula C44H54N4O17 and a molecular weight of 910.93 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID10843438
Molecular FormulaC44H54N4O17
Molecular Weight910.93 g/mol
Exact Mass910.35
IUPAC Name(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H54N4O17/c1-24(61-43-37(45-25(2)49)39(63-28(5)52)38(62-27(4)51)34(65-43)23-59-26(3)50)36(41(55)47-19-9-13-32(47)40(54)48-20-10-14-33(48)42(56)57)46-44(58)60-22-30-15-17-31(18-16-30)64-35(53)21-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,32-34,36-39,43H,9-10,13-14,19-23H2,1-5H3,(H,45,49)(H,46,58)(H,56,57)/t24-,32+,33+,34-,36+,37-,38-,39-,43-/m1/s1
InChIKeyLTCFKHHHVVPJBF-GLQPKSNPSA-N
XLogP1.56
TPSA269.01 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.93
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
CID 10930701
(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 14629134
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11037193
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10010722
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-acetyloxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91465901
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 10843438) is (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LTCFKHHHVVPJBF-GLQPKSNPSA-N. The full InChI is InChI=1S/C44H54N4O17/c1-24(61-43-37(45-25(2)49)39(63-28(5)52)38(62-27(4)51)34(65-43)23-59-26(3)50)36(41(55)47-19-9-13-32(47)40(54)48-20-10-14-33(48)42(56)57)46-44(58)60-22-30-15-17-31(18-16-30)64-35(53)21-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,32-34,36-39,43H,9-10,13-14,19-23H2,1-5H3,(H,45,49)(H,46,58)(H,56,57)/t24-,32+,33+,34-,36+,37-,38-,39-,43-/m1/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 910.93 g/mol, XLogP of 1.56, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10843438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).