methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate

C27H32N2O11 — CID 95369596

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(OC(C)=O)C[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H32N2O11/c1-14(30)37-22-11-27(40-17(4)33,12-23(38-15(2)31)24(22)39-16(3)32)26(35)29-21(25(34)36-5)10-18-13-28-20-9-7-6-8-19(18)20/h6-9,13,21-24,28H,10-12H2,1-5H3,(H,29,35)/t21-,22-,23+,24?,27?/m1/s1
InChIKeyHQJMMMNUCZFHGX-MNEXFEESSA-N
MW560.56 g/mol
LogP1.26
Rot. Bonds9

About methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate (PubChem CID 95369596) has the molecular formula C27H32N2O11 and a molecular weight of 560.56 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
PubChem CID95369596
Molecular FormulaC27H32N2O11
Molecular Weight560.56 g/mol
Exact Mass560.20
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(OC(C)=O)C[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H32N2O11/c1-14(30)37-22-11-27(40-17(4)33,12-23(38-15(2)31)24(22)39-16(3)32)26(35)29-21(25(34)36-5)10-18-13-28-20-9-7-6-8-19(18)20/h6-9,13,21-24,28H,10-12H2,1-5H3,(H,29,35)/t21-,22-,23+,24?,27?/m1/s1
InChIKeyHQJMMMNUCZFHGX-MNEXFEESSA-N
XLogP1.26
TPSA176.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5S)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
CID 95369597
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate (CID 95369596) is methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(OC(C)=O)C[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate?
The InChIKey is HQJMMMNUCZFHGX-MNEXFEESSA-N. The full InChI is InChI=1S/C27H32N2O11/c1-14(30)37-22-11-27(40-17(4)33,12-23(38-15(2)31)24(22)39-16(3)32)26(35)29-21(25(34)36-5)10-18-13-28-20-9-7-6-8-19(18)20/h6-9,13,21-24,28H,10-12H2,1-5H3,(H,29,35)/t21-,22-,23+,24?,27?/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate has a molecular weight of 560.56 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 95369596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).