(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

C21H28F3N5O4 — CID 89384600

IUPAC(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H28F3N5O4/c22-21(23,24)20(33)28(10-8-14-5-2-1-3-6-14)13-15-7-4-9-29(15)19(32)16(11-17(26)30)27-18(31)12-25/h1-3,5-6,15-16H,4,7-13,25H2,(H2,26,30)(H,27,31)/t15-,16-/m0/s1
InChIKeyODCUQZWPRPNULO-HOTGVXAUSA-N
MW471.48 g/mol
LogP-0.07
Rot. Bonds10

About (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (PubChem CID 89384600) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
PubChem CID89384600
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H28F3N5O4/c22-21(23,24)20(33)28(10-8-14-5-2-1-3-6-14)13-15-7-4-9-29(15)19(32)16(11-17(26)30)27-18(31)12-25/h1-3,5-6,15-16H,4,7-13,25H2,(H2,26,30)(H,27,31)/t15-,16-/m0/s1
InChIKeyODCUQZWPRPNULO-HOTGVXAUSA-N
XLogP-0.07
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 15948569
(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 24876054
(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 161162857
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
(2S)-2-(methylamino)-N-[1-[4-[4-[1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]ethyl]phenyl]phenyl]-2-oxo-2-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]ethyl]propanamide
CID 88533585
(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide
CID 143330219
N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
CID 134423545
4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
CID 58969894
benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
CID 15948449
(2S)-2-(methylamino)-N-[(2S)-1-oxo-5-(phenylcarbamoylamino)-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
CID 59423197
(2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
CID 143330192
(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 146587508

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?
The IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (CID 89384600) is (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?
The canonical SMILES for (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?
The InChIKey is ODCUQZWPRPNULO-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28F3N5O4/c22-21(23,24)20(33)28(10-8-14-5-2-1-3-6-14)13-15-7-4-9-29(15)19(32)16(11-17(26)30)27-18(31)12-25/h1-3,5-6,15-16H,4,7-13,25H2,(H2,26,30)(H,27,31)/t15-,16-/m0/s1.
What are the key properties of (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?
(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide has a molecular weight of 471.48 g/mol, XLogP of -0.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 89384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).