2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid

C26H34F3N5O7 — CID 54111568

IUPAC2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)[C@]1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C26H34F3N5O7/c1-13(2)18(30)22(39)34-11-5-10-25(34,24(41)33-19(14(3)4)20(37)26(27,28)29)23(40)32-16-8-6-15(7-9-16)21(38)31-12-17(35)36/h6-9,13-14,18-19H,5,10-12,30H2,1-4H3,(H,31,38)(H,32,40)(H,33,41)(H,35,36)/t18-,19?,25+/m0/s1
InChIKeyNHMCUNRMXDUDSL-DDPOZMNISA-N
MW585.58 g/mol
LogP1.06
Rot. Bonds11

About 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid

2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid (PubChem CID 54111568) has the molecular formula C26H34F3N5O7 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid
PubChem CID54111568
Molecular FormulaC26H34F3N5O7
Molecular Weight585.58 g/mol
Exact Mass585.24
IUPAC Name2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)[C@]1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C26H34F3N5O7/c1-13(2)18(30)22(39)34-11-5-10-25(34,24(41)33-19(14(3)4)20(37)26(27,28)29)23(40)32-16-8-6-15(7-9-16)21(38)31-12-17(35)36/h6-9,13-14,18-19H,5,10-12,30H2,1-4H3,(H,31,38)(H,32,40)(H,33,41)(H,35,36)/t18-,19?,25+/m0/s1
InChIKeyNHMCUNRMXDUDSL-DDPOZMNISA-N
XLogP1.06
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic 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 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid (CID 54111568) is 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid is CC(C)C(NC(=O)[C@]1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The InChIKey is NHMCUNRMXDUDSL-DDPOZMNISA-N. The full InChI is InChI=1S/C26H34F3N5O7/c1-13(2)18(30)22(39)34-11-5-10-25(34,24(41)33-19(14(3)4)20(37)26(27,28)29)23(40)32-16-8-6-15(7-9-16)21(38)31-12-17(35)36/h6-9,13-14,18-19H,5,10-12,30H2,1-4H3,(H,31,38)(H,32,40)(H,33,41)(H,35,36)/t18-,19?,25+/m0/s1.
What are the key properties of 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid has a molecular weight of 585.58 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 54111568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).