8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid

C28H36BrN5O4 — CID 172851417

IUPAC8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid
SMILESN[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1.O=C(O)N1CCCC1
InChIInChI=1S/C23H27BrN4O2.C5H9NO2/c24-19-8-6-17(7-9-19)16-28-21(29)23(26-22(28)30)11-14-27(15-12-23)13-10-20(25)18-4-2-1-3-5-18;7-5(8)6-3-1-2-4-6/h1-9,20H,10-16,25H2,(H,26,30);1-4H2,(H,7,8)/t20-;/m0./s1
InChIKeyYCTHBTVINDJFAD-BDQAORGHSA-N
MW586.53 g/mol
LogP4.19
Rot. Bonds6

About 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid

8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid (PubChem CID 172851417) has the molecular formula C28H36BrN5O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid
PubChem CID172851417
Molecular FormulaC28H36BrN5O4
Molecular Weight586.53 g/mol
Exact Mass585.20
IUPAC Name8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid
SMILESN[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1.O=C(O)N1CCCC1
InChIInChI=1S/C23H27BrN4O2.C5H9NO2/c24-19-8-6-17(7-9-19)16-28-21(29)23(26-22(28)30)11-14-27(15-12-23)13-10-20(25)18-4-2-1-3-5-18;7-5(8)6-3-1-2-4-6/h1-9,20H,10-16,25H2,(H,26,30);1-4H2,(H,7,8)/t20-;/m0./s1
InChIKeyYCTHBTVINDJFAD-BDQAORGHSA-N
XLogP4.19
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid?
The IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid (CID 172851417) is 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid?
The canonical SMILES for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid is N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(Br)cc1)C2=O)c1ccccc1.O=C(O)N1CCCC1.
What is the InChIKey of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid?
The InChIKey is YCTHBTVINDJFAD-BDQAORGHSA-N. The full InChI is InChI=1S/C23H27BrN4O2.C5H9NO2/c24-19-8-6-17(7-9-19)16-28-21(29)23(26-22(28)30)11-14-27(15-12-23)13-10-20(25)18-4-2-1-3-5-18;7-5(8)6-3-1-2-4-6/h1-9,20H,10-16,25H2,(H,26,30);1-4H2,(H,7,8)/t20-;/m0./s1.
What are the key properties of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid?
8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid has a molecular weight of 586.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172851417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).