N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide

C23H29F3N6O4 — CID 10196046

IUPACN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2n[nH]nc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H29F3N6O4/c1-11(2)17(19(33)23(24,25)26)27-21(35)16-6-5-9-32(16)22(36)18(12(3)4)28-20(34)13-7-8-14-15(10-13)30-31-29-14/h7-8,10-12,16-18H,5-6,9H2,1-4H3,(H,27,35)(H,28,34)(H,29,30,31)/t16-,17-,18-/m0/s1
InChIKeyZKOOYLLROBOMEG-BZSNNMDCSA-N
MW510.52 g/mol
LogP1.98
Rot. Bonds8

About N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 10196046) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID10196046
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2n[nH]nc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H29F3N6O4/c1-11(2)17(19(33)23(24,25)26)27-21(35)16-6-5-9-32(16)22(36)18(12(3)4)28-20(34)13-7-8-14-15(10-13)30-31-29-14/h7-8,10-12,16-18H,5-6,9H2,1-4H3,(H,27,35)(H,28,34)(H,29,30,31)/t16-,17-,18-/m0/s1
InChIKeyZKOOYLLROBOMEG-BZSNNMDCSA-N
XLogP1.98
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide (CID 10196046) is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide is CC(C)[C@H](NC(=O)c1ccc2n[nH]nc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ZKOOYLLROBOMEG-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-11(2)17(19(33)23(24,25)26)27-21(35)16-6-5-9-32(16)22(36)18(12(3)4)28-20(34)13-7-8-14-15(10-13)30-31-29-14/h7-8,10-12,16-18H,5-6,9H2,1-4H3,(H,27,35)(H,28,34)(H,29,30,31)/t16-,17-,18-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 10196046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).