(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C31H41F3N4O6S — CID 22876064

IUPAC(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)C1CCCNC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O4S.C2HF3O2/c1-38-16-13-26(29(36)37)31-27(34)20-32(18-23-9-4-8-21-7-2-3-12-25(21)23)19-24-11-6-15-33(24)28(35)22-10-5-14-30-17-22;3-2(4,5)1(6)7/h2-4,7-9,12,22,24,26,30H,5-6,10-11,13-20H2,1H3,(H,31,34)(H,36,37);(H,6,7)/t22?,24-,26-;/m0./s1
InChIKeyVKPZMQLJPMPERZ-QMUGMFECSA-N
MW654.75 g/mol
LogP3.59
Rot. Bonds12

About (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22876064) has the molecular formula C31H41F3N4O6S and a molecular weight of 654.75 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22876064
Molecular FormulaC31H41F3N4O6S
Molecular Weight654.75 g/mol
Exact Mass654.27
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)C1CCCNC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O4S.C2HF3O2/c1-38-16-13-26(29(36)37)31-27(34)20-32(18-23-9-4-8-21-7-2-3-12-25(21)23)19-24-11-6-15-33(24)28(35)22-10-5-14-30-17-22;3-2(4,5)1(6)7/h2-4,7-9,12,22,24,26,30H,5-6,10-11,13-20H2,1H3,(H,31,34)(H,36,37);(H,6,7)/t22?,24-,26-;/m0./s1
InChIKeyVKPZMQLJPMPERZ-QMUGMFECSA-N
XLogP3.59
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.75
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 22876064) is (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)C1CCCNC1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VKPZMQLJPMPERZ-QMUGMFECSA-N. The full InChI is InChI=1S/C29H40N4O4S.C2HF3O2/c1-38-16-13-26(29(36)37)31-27(34)20-32(18-23-9-4-8-21-7-2-3-12-25(21)23)19-24-11-6-15-33(24)28(35)22-10-5-14-30-17-22;3-2(4,5)1(6)7/h2-4,7-9,12,22,24,26,30H,5-6,10-11,13-20H2,1H3,(H,31,34)(H,36,37);(H,6,7)/t22?,24-,26-;/m0./s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 654.75 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-3-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22876064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).