(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H29F2N3O8 — CID 166782458

IUPAC(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(C(C)C)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O8/c1-11(2)21-14(4-6-20(33)39-27-24(36)22(34)23(35)25(40-27)26(37)38)15-9-18(31)12(10-30)7-19(15)32(21)13-3-5-16(28)17(29)8-13/h3,5,7-11,22-25,27,30,34-36H,4,6,31H2,1-2H3,(H,37,38)/b30-10+/t22-,23-,24+,25-,27+/m0/s1
InChIKeyPOLYDANZCPFXMF-XHMMLDHSSA-N
MW561.54 g/mol
LogP1.98
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166782458) has the molecular formula C27H29F2N3O8 and a molecular weight of 561.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID166782458
Molecular FormulaC27H29F2N3O8
Molecular Weight561.54 g/mol
Exact Mass561.19
IUPAC Name(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(C(C)C)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O8/c1-11(2)21-14(4-6-20(33)39-27-24(36)22(34)23(35)25(40-27)26(37)38)15-9-18(31)12(10-30)7-19(15)32(21)13-3-5-16(28)17(29)8-13/h3,5,7-11,22-25,27,30,34-36H,4,6,31H2,1-2H3,(H,37,38)/b30-10+/t22-,23-,24+,25-,27+/m0/s1
InChIKeyPOLYDANZCPFXMF-XHMMLDHSSA-N
XLogP1.98
TPSA188.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166782458) is (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [H]/N=C/c1cc2c(cc1N)c(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(C(C)C)n2-c1ccc(F)c(F)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is POLYDANZCPFXMF-XHMMLDHSSA-N. The full InChI is InChI=1S/C27H29F2N3O8/c1-11(2)21-14(4-6-20(33)39-27-24(36)22(34)23(35)25(40-27)26(37)38)15-9-18(31)12(10-30)7-19(15)32(21)13-3-5-16(28)17(29)8-13/h3,5,7-11,22-25,27,30,34-36H,4,6,31H2,1-2H3,(H,37,38)/b30-10+/t22-,23-,24+,25-,27+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 561.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166782458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).