(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid

C40H48FN3O9 — CID 6613283

IUPAC(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCCc2ccc(F)cc2)C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1)C(=O)O
InChIInChI=1S/C40H48FN3O9/c1-27(37(46)47)44-36(45)19-18-32-23-34(51-39(49)42-22-20-28-14-16-31(41)17-15-28)24-40(52-32)21-8-13-33(53-40)26-50-38(48)43-25-35(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,14-17,27,32-35H,8,13,18-26H2,1H3,(H,42,49)(H,43,48)(H,44,45)(H,46,47)/t27-,32+,33+,34+,40-/m0/s1
InChIKeyRXCYCNYCJBBRQH-HTIUGBJDSA-N
MW733.83 g/mol
LogP5.84
Rot. Bonds15

About (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid

(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid (PubChem CID 6613283) has the molecular formula C40H48FN3O9 and a molecular weight of 733.83 g/mol. Its IUPAC name is (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid
PubChem CID6613283
Molecular FormulaC40H48FN3O9
Molecular Weight733.83 g/mol
Exact Mass733.34
IUPAC Name(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCCc2ccc(F)cc2)C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1)C(=O)O
InChIInChI=1S/C40H48FN3O9/c1-27(37(46)47)44-36(45)19-18-32-23-34(51-39(49)42-22-20-28-14-16-31(41)17-15-28)24-40(52-32)21-8-13-33(53-40)26-50-38(48)43-25-35(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,14-17,27,32-35H,8,13,18-26H2,1H3,(H,42,49)(H,43,48)(H,44,45)(H,46,47)/t27-,32+,33+,34+,40-/m0/s1
InChIKeyRXCYCNYCJBBRQH-HTIUGBJDSA-N
XLogP5.84
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid (CID 6613283) is (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid is C[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCCc2ccc(F)cc2)C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid?
The InChIKey is RXCYCNYCJBBRQH-HTIUGBJDSA-N. The full InChI is InChI=1S/C40H48FN3O9/c1-27(37(46)47)44-36(45)19-18-32-23-34(51-39(49)42-22-20-28-14-16-31(41)17-15-28)24-40(52-32)21-8-13-33(53-40)26-50-38(48)43-25-35(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,14-17,27,32-35H,8,13,18-26H2,1H3,(H,42,49)(H,43,48)(H,44,45)(H,46,47)/t27-,32+,33+,34+,40-/m0/s1.
What are the key properties of (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid?
(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid has a molecular weight of 733.83 g/mol, XLogP of 5.84, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 6613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).