[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate

C26H28ClNO11 — CID 102228351

IUPAC[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2C(=O)O1
InChIInChI=1S/C26H28ClNO11/c1-11-7-13-15(27)9-14(19(29)18(13)25(35)38-11)23(33)28-16(8-12-5-3-2-4-6-12)24(34)37-10-17-20(30)21(31)22(32)26(36)39-17/h2-6,9,11,16-17,20-22,26,29-32,36H,7-8,10H2,1H3,(H,28,33)/t11-,16+,17-,20-,21+,22-,26-/m1/s1
InChIKeyDXRPXWZLCKQVSA-NEKJUPSXSA-N
MW565.96 g/mol
LogP-0.17
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate (PubChem CID 102228351) has the molecular formula C26H28ClNO11 and a molecular weight of 565.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
PubChem CID102228351
Molecular FormulaC26H28ClNO11
Molecular Weight565.96 g/mol
Exact Mass565.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2C(=O)O1
InChIInChI=1S/C26H28ClNO11/c1-11-7-13-15(27)9-14(19(29)18(13)25(35)38-11)23(33)28-16(8-12-5-3-2-4-6-12)24(34)37-10-17-20(30)21(31)22(32)26(36)39-17/h2-6,9,11,16-17,20-22,26,29-32,36H,7-8,10H2,1H3,(H,28,33)/t11-,16+,17-,20-,21+,22-,26-/m1/s1
InChIKeyDXRPXWZLCKQVSA-NEKJUPSXSA-N
XLogP-0.17
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.96
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CID 102228350
2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
CID 175389818
(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
CID 20966
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 101239089
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate
CID 57271903
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate (CID 102228351) is [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate is C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2C(=O)O1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is DXRPXWZLCKQVSA-NEKJUPSXSA-N. The full InChI is InChI=1S/C26H28ClNO11/c1-11-7-13-15(27)9-14(19(29)18(13)25(35)38-11)23(33)28-16(8-12-5-3-2-4-6-12)24(34)37-10-17-20(30)21(31)22(32)26(36)39-17/h2-6,9,11,16-17,20-22,26,29-32,36H,7-8,10H2,1H3,(H,28,33)/t11-,16+,17-,20-,21+,22-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 565.96 g/mol, XLogP of -0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102228351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).