1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C23H30F3N7O3 — CID 139553279

IUPAC1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)[C@@H](N)CCC(=O)NC3CCC3)ccc21
InChIInChI=1S/C23H30F3N7O3/c1-32-18-7-5-13(9-17(18)30-31-32)11-28-21(35)19-10-14(23(24,25)26)12-33(19)22(36)16(27)6-8-20(34)29-15-3-2-4-15/h5,7,9,14-16,19H,2-4,6,8,10-12,27H2,1H3,(H,28,35)(H,29,34)/t14?,16-,19?/m0/s1
InChIKeyAPRLSSHOYVOFDZ-RCDNUKIMSA-N
MW509.53 g/mol
LogP1.14
Rot. Bonds8

About 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553279) has the molecular formula C23H30F3N7O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553279
Molecular FormulaC23H30F3N7O3
Molecular Weight509.53 g/mol
Exact Mass509.24
IUPAC Name1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)[C@@H](N)CCC(=O)NC3CCC3)ccc21
InChIInChI=1S/C23H30F3N7O3/c1-32-18-7-5-13(9-17(18)30-31-32)11-28-21(35)19-10-14(23(24,25)26)12-33(19)22(36)16(27)6-8-20(34)29-15-3-2-4-15/h5,7,9,14-16,19H,2-4,6,8,10-12,27H2,1H3,(H,28,35)(H,29,34)/t14?,16-,19?/m0/s1
InChIKeyAPRLSSHOYVOFDZ-RCDNUKIMSA-N
XLogP1.14
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide 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 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553279) is 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)[C@@H](N)CCC(=O)NC3CCC3)ccc21.
What is the InChIKey of 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is APRLSSHOYVOFDZ-RCDNUKIMSA-N. The full InChI is InChI=1S/C23H30F3N7O3/c1-32-18-7-5-13(9-17(18)30-31-32)11-28-21(35)19-10-14(23(24,25)26)12-33(19)22(36)16(27)6-8-20(34)29-15-3-2-4-15/h5,7,9,14-16,19H,2-4,6,8,10-12,27H2,1H3,(H,28,35)(H,29,34)/t14?,16-,19?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-5-(cyclobutylamino)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).