2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

C41H52N2O5 — CID 175658975

IUPAC2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1CC2(CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)[C@@H](Cc2ccccc2)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C41H52N2O5/c1-26(2)31-13-15-33(16-14-31)42-40(46)43-19-17-41(18-20-43)24-34(28(5)6)39(48-36(41)22-30-11-9-8-10-12-30)38-29(7)21-32(27(3)4)23-35(38)47-25-37(44)45/h8-16,21,23,26-27,34,36,39H,5,17-20,22,24-25H2,1-4,6-7H3,(H,42,46)(H,44,45)/t34-,36+,39+/m0/s1
InChIKeyZGZZWHUYJNMLER-CCVOCTSPSA-N
MW652.88 g/mol
LogP9.28
Rot. Bonds10

About 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (PubChem CID 175658975) has the molecular formula C41H52N2O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
PubChem CID175658975
Molecular FormulaC41H52N2O5
Molecular Weight652.88 g/mol
Exact Mass652.39
IUPAC Name2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1CC2(CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)[C@@H](Cc2ccccc2)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C41H52N2O5/c1-26(2)31-13-15-33(16-14-31)42-40(46)43-19-17-41(18-20-43)24-34(28(5)6)39(48-36(41)22-30-11-9-8-10-12-30)38-29(7)21-32(27(3)4)23-35(38)47-25-37(44)45/h8-16,21,23,26-27,34,36,39H,5,17-20,22,24-25H2,1-4,6-7H3,(H,42,46)(H,44,45)/t34-,36+,39+/m0/s1
InChIKeyZGZZWHUYJNMLER-CCVOCTSPSA-N
XLogP9.28
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (CID 175658975) is 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is C=C(C)[C@@H]1CC2(CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)[C@@H](Cc2ccccc2)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O.
What is the InChIKey of 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The InChIKey is ZGZZWHUYJNMLER-CCVOCTSPSA-N. The full InChI is InChI=1S/C41H52N2O5/c1-26(2)31-13-15-33(16-14-31)42-40(46)43-19-17-41(18-20-43)24-34(28(5)6)39(48-36(41)22-30-11-9-8-10-12-30)38-29(7)21-32(27(3)4)23-35(38)47-25-37(44)45/h8-16,21,23,26-27,34,36,39H,5,17-20,22,24-25H2,1-4,6-7H3,(H,42,46)(H,44,45)/t34-,36+,39+/m0/s1.
What are the key properties of 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 652.88 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,3R,4S)-1-benzyl-9-[(4-propan-2-ylphenyl)carbamoyl]-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 175658975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).