1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C24H32F3N7O3 — CID 139553277

IUPAC1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCNC(=O)C3CCCC3)ccc21
InChIInChI=1S/C24H32F3N7O3/c1-33-19-7-6-14(10-18(19)31-32-33)12-30-22(36)20-11-16(24(25,26)27)13-34(20)23(37)17(28)8-9-29-21(35)15-4-2-3-5-15/h6-7,10,15-17,20H,2-5,8-9,11-13,28H2,1H3,(H,29,35)(H,30,36)
InChIKeyCOLFHIAXEVHQCA-UHFFFAOYSA-N
MW523.56 g/mol
LogP1.39
Rot. Bonds8

About 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553277) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553277
Molecular FormulaC24H32F3N7O3
Molecular Weight523.56 g/mol
Exact Mass523.25
IUPAC Name1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCNC(=O)C3CCCC3)ccc21
InChIInChI=1S/C24H32F3N7O3/c1-33-19-7-6-14(10-18(19)31-32-33)12-30-22(36)20-11-16(24(25,26)27)13-34(20)23(37)17(28)8-9-29-21(35)15-4-2-3-5-15/h6-7,10,15-17,20H,2-5,8-9,11-13,28H2,1H3,(H,29,35)(H,30,36)
InChIKeyCOLFHIAXEVHQCA-UHFFFAOYSA-N
XLogP1.39
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553277) is 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCNC(=O)C3CCCC3)ccc21.
What is the InChIKey of 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is COLFHIAXEVHQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O3/c1-33-19-7-6-14(10-18(19)31-32-33)12-30-22(36)20-11-16(24(25,26)27)13-34(20)23(37)17(28)8-9-29-21(35)15-4-2-3-5-15/h6-7,10,15-17,20H,2-5,8-9,11-13,28H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).