4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide

C29H45F3N6O4 — CID 143447809

IUPAC4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide
SMILESCNCC(=O)NC(CCC(=O)NCCC(C)(C)NC)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H45F3N6O4/c1-28(2,34-4)15-16-35-24(39)13-12-23(36-25(40)19-33-3)26(41)38-17-8-11-22(38)20-37(27(42)29(30,31)32)18-14-21-9-6-5-7-10-21/h5-7,9-10,22-23,33-34H,8,11-20H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyQAGURABVQZNUJH-UHFFFAOYSA-N
MW598.71 g/mol
LogP1.60
Rot. Bonds16

About 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide

4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide (PubChem CID 143447809) has the molecular formula C29H45F3N6O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide.

Molecular Properties

Compound Name4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide
PubChem CID143447809
Molecular FormulaC29H45F3N6O4
Molecular Weight598.71 g/mol
Exact Mass598.35
IUPAC Name4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide
SMILESCNCC(=O)NC(CCC(=O)NCCC(C)(C)NC)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H45F3N6O4/c1-28(2,34-4)15-16-35-24(39)13-12-23(36-25(40)19-33-3)26(41)38-17-8-11-22(38)20-37(27(42)29(30,31)32)18-14-21-9-6-5-7-10-21/h5-7,9-10,22-23,33-34H,8,11-20H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyQAGURABVQZNUJH-UHFFFAOYSA-N
XLogP1.60
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide?
The IUPAC name of 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide (CID 143447809) is 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide.
What is the SMILES notation for 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide?
The canonical SMILES for 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide is CNCC(=O)NC(CCC(=O)NCCC(C)(C)NC)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide?
The InChIKey is QAGURABVQZNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F3N6O4/c1-28(2,34-4)15-16-35-24(39)13-12-23(36-25(40)19-33-3)26(41)38-17-8-11-22(38)20-37(27(42)29(30,31)32)18-14-21-9-6-5-7-10-21/h5-7,9-10,22-23,33-34H,8,11-20H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide?
4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide has a molecular weight of 598.71 g/mol, XLogP of 1.60, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide is sourced from PubChem (CID 143447809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).