(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid

C47H51NO9 — CID 134972582

IUPAC(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
SMILESO=C(O)C[C@H](CC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C47H51NO9/c49-43(50)28-40(48-47(51)56-33-39-24-14-5-15-25-39)26-27-41-44(53-30-36-18-8-2-9-19-36)46(55-32-38-22-12-4-13-23-38)45(54-31-37-20-10-3-11-21-37)42(57-41)34-52-29-35-16-6-1-7-17-35/h1-25,40-42,44-46H,26-34H2,(H,48,51)(H,49,50)/t40-,41+,42?,44?,45+,46?/m0/s1
InChIKeyRVYZJZRVIKPVAM-JCIONGEUSA-N
MW773.92 g/mol
LogP8.28
Rot. Bonds21

About (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid

(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid (PubChem CID 134972582) has the molecular formula C47H51NO9 and a molecular weight of 773.92 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
PubChem CID134972582
Molecular FormulaC47H51NO9
Molecular Weight773.92 g/mol
Exact Mass773.36
IUPAC Name(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
SMILESO=C(O)C[C@H](CC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C47H51NO9/c49-43(50)28-40(48-47(51)56-33-39-24-14-5-15-25-39)26-27-41-44(53-30-36-18-8-2-9-19-36)46(55-32-38-22-12-4-13-23-38)45(54-31-37-20-10-3-11-21-37)42(57-41)34-52-29-35-16-6-1-7-17-35/h1-25,40-42,44-46H,26-34H2,(H,48,51)(H,49,50)/t40-,41+,42?,44?,45+,46?/m0/s1
InChIKeyRVYZJZRVIKPVAM-JCIONGEUSA-N
XLogP8.28
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid (CID 134972582) is (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid is O=C(O)C[C@H](CC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid?
The InChIKey is RVYZJZRVIKPVAM-JCIONGEUSA-N. The full InChI is InChI=1S/C47H51NO9/c49-43(50)28-40(48-47(51)56-33-39-24-14-5-15-25-39)26-27-41-44(53-30-36-18-8-2-9-19-36)46(55-32-38-22-12-4-13-23-38)45(54-31-37-20-10-3-11-21-37)42(57-41)34-52-29-35-16-6-1-7-17-35/h1-25,40-42,44-46H,26-34H2,(H,48,51)(H,49,50)/t40-,41+,42?,44?,45+,46?/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid?
(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid has a molecular weight of 773.92 g/mol, XLogP of 8.28, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid is sourced from PubChem (CID 134972582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).