(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid

C30H35NO7 — CID 118727506

IUPAC(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(C(OCCN2CCC[C@@H]2[C@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35NO7/c1-35-24-12-6-21(7-13-24)30(22-8-14-25(36-2)15-9-22,23-10-16-26(37-3)17-11-23)38-20-19-31-18-4-5-27(31)28(32)29(33)34/h6-17,27-28,32H,4-5,18-20H2,1-3H3,(H,33,34)/t27-,28+/m1/s1
InChIKeyPONNCRQNJCYCMA-IZLXSDGUSA-N
MW521.61 g/mol
LogP3.93
Rot. Bonds12

About (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid

(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 118727506) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid
PubChem CID118727506
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(C(OCCN2CCC[C@@H]2[C@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35NO7/c1-35-24-12-6-21(7-13-24)30(22-8-14-25(36-2)15-9-22,23-10-16-26(37-3)17-11-23)38-20-19-31-18-4-5-27(31)28(32)29(33)34/h6-17,27-28,32H,4-5,18-20H2,1-3H3,(H,33,34)/t27-,28+/m1/s1
InChIKeyPONNCRQNJCYCMA-IZLXSDGUSA-N
XLogP3.93
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid (CID 118727506) is (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid is COc1ccc(C(OCCN2CCC[C@@H]2[C@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is PONNCRQNJCYCMA-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H35NO7/c1-35-24-12-6-21(7-13-24)30(22-8-14-25(36-2)15-9-22,23-10-16-26(37-3)17-11-23)38-20-19-31-18-4-5-27(31)28(32)29(33)34/h6-17,27-28,32H,4-5,18-20H2,1-3H3,(H,33,34)/t27-,28+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid?
(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118727506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).