(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C27H37F3N4O5 — CID 73351831

IUPAC(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C27H37F3N4O5/c1-16(2)22(24(37)27(28,29)30)32-25(38)20-12-9-13-34(20)26(39)23(17(3)4)31-21(36)15-33(18(5)35)14-19-10-7-6-8-11-19/h6-8,10-11,16-17,20,22-23H,9,12-15H2,1-5H3,(H,31,36)(H,32,38)/t20-,22-,23-/m0/s1
InChIKeyDEVCHMQSZIWMRK-PMVMPFDFSA-N
MW554.61 g/mol
LogP2.44
Rot. Bonds11

About (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 73351831) has the molecular formula C27H37F3N4O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID73351831
Molecular FormulaC27H37F3N4O5
Molecular Weight554.61 g/mol
Exact Mass554.27
IUPAC Name(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C27H37F3N4O5/c1-16(2)22(24(37)27(28,29)30)32-25(38)20-12-9-13-34(20)26(39)23(17(3)4)31-21(36)15-33(18(5)35)14-19-10-7-6-8-11-19/h6-8,10-11,16-17,20,22-23H,9,12-15H2,1-5H3,(H,31,36)(H,32,38)/t20-,22-,23-/m0/s1
InChIKeyDEVCHMQSZIWMRK-PMVMPFDFSA-N
XLogP2.44
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 73351831) is (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(=O)N(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is DEVCHMQSZIWMRK-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H37F3N4O5/c1-16(2)22(24(37)27(28,29)30)32-25(38)20-12-9-13-34(20)26(39)23(17(3)4)31-21(36)15-33(18(5)35)14-19-10-7-6-8-11-19/h6-8,10-11,16-17,20,22-23H,9,12-15H2,1-5H3,(H,31,36)(H,32,38)/t20-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).