methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid

C32H43F3N4O7S — CID 67566509

IUPACmethyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N4O5S.C2HF3O2/c1-5-20(2)26(33-29(37)24-13-14-27(35)31-24)18-34(17-22-11-8-10-21-9-6-7-12-23(21)22)19-28(36)32-25(15-16-40-4)30(38)39-3;3-2(4,5)1(6)7/h6-12,20,24-26H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37);(H,6,7)/t20-,24-,25-,26+;/m0./s1
InChIKeyKKICDCJHYIRKKC-XAUHHLBNSA-N
MW684.78 g/mol
LogP3.50
Rot. Bonds15

About methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 67566509) has the molecular formula C32H43F3N4O7S and a molecular weight of 684.78 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID67566509
Molecular FormulaC32H43F3N4O7S
Molecular Weight684.78 g/mol
Exact Mass684.28
IUPAC Namemethyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N4O5S.C2HF3O2/c1-5-20(2)26(33-29(37)24-13-14-27(35)31-24)18-34(17-22-11-8-10-21-9-6-7-12-23(21)22)19-28(36)32-25(15-16-40-4)30(38)39-3;3-2(4,5)1(6)7/h6-12,20,24-26H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37);(H,6,7)/t20-,24-,25-,26+;/m0./s1
InChIKeyKKICDCJHYIRKKC-XAUHHLBNSA-N
XLogP3.50
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.78
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-(2-{[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-pentyl]-naphthalen-1-ylmethyl-amino}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44340791
(S)-2-(2-{[(S)-3-Methyl-2-(5-phenyl-pentanoylamino)-pentyl]-naphthalen-1-ylmethyl-amino}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44340756
(S)-4-Methylsulfanyl-2-[2-({(S)-3-methyl-2-[2-(4-trifluoromethyl-benzylsulfanyl)-acetylamino]-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-butyric acid
CID 44340776
(S)-2-(2-{[(S)-2-(2-Benzylsulfanyl-acetylamino)-3-methyl-pentyl]-naphthalen-1-ylmethyl-amino}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44340935
(S)-2-[2-({(S)-2-[2-(Benzyl-tert-butoxycarbonyl-amino)-acetylamino]-3-methyl-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44340936
(S)-2-(2-{[(S)-3-Methyl-2-(2-phenethylsulfanyl-acetylamino)-pentyl]-naphthalen-1-ylmethyl-amino}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44340983
(S)-2-[2-({(S)-2-[2-(Acetyl-benzyl-amino)-acetylamino]-3-methyl-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44341009
(S)-2-(2-{[(S)-2-(2-Benzylamino-acetylamino)-3-methyl-pentyl]-naphthalen-1-ylmethyl-amino}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44341025
methyl (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 56681792
(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 22876061
(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
H-bAla-Unk-N(naphth-1-ylmethyl)Gly-Met-OH.TFA
CID 22876068

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid (CID 67566509) is methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KKICDCJHYIRKKC-XAUHHLBNSA-N. The full InChI is InChI=1S/C30H42N4O5S.C2HF3O2/c1-5-20(2)26(33-29(37)24-13-14-27(35)31-24)18-34(17-22-11-8-10-21-9-6-7-12-23(21)22)19-28(36)32-25(15-16-40-4)30(38)39-3;3-2(4,5)1(6)7/h6-12,20,24-26H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37);(H,6,7)/t20-,24-,25-,26+;/m0./s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 684.78 g/mol, XLogP of 3.50, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67566509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).