methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate

C33H44N4O4S2 — CID 67553191

IUPACmethyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(C)C(CN(CC(=O)NC(CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1
InChIInChI=1S/C33H44N4O4S2/c1-5-24(2)30(36-32(39)23-43-22-25-13-16-34-17-14-25)20-37(19-27-11-8-10-26-9-6-7-12-28(26)27)21-31(38)35-29(15-18-42-4)33(40)41-3/h6-14,16-17,24,29-30H,5,15,18-23H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyGTORMVKHNKSVFQ-UHFFFAOYSA-N
MW624.87 g/mol
LogP4.91
Rot. Bonds18

About methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 67553191) has the molecular formula C33H44N4O4S2 and a molecular weight of 624.87 g/mol. Its IUPAC name is methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID67553191
Molecular FormulaC33H44N4O4S2
Molecular Weight624.87 g/mol
Exact Mass624.28
IUPAC Namemethyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(C)C(CN(CC(=O)NC(CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1
InChIInChI=1S/C33H44N4O4S2/c1-5-24(2)30(36-32(39)23-43-22-25-13-16-34-17-14-25)20-37(19-27-11-8-10-26-9-6-7-12-28(26)27)21-31(38)35-29(15-18-42-4)33(40)41-3/h6-14,16-17,24,29-30H,5,15,18-23H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyGTORMVKHNKSVFQ-UHFFFAOYSA-N
XLogP4.91
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.87
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67553581
(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10627964
methyl (2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 10840371
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
(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10699363
(2S)-2-[[2-[[(2S,4R)-4-amino-5-benzylsulfanyl-2-[(2S)-butan-2-yl]-3-oxopentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 139772570
2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554206
(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 54277849
methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 54558015
methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 19031511
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
CID 22875974
methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 54187322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 67553191) is methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate is CCC(C)C(CN(CC(=O)NC(CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1.
What is the InChIKey of methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is GTORMVKHNKSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S2/c1-5-24(2)30(36-32(39)23-43-22-25-13-16-34-17-14-25)20-37(19-27-11-8-10-26-9-6-7-12-28(26)27)21-31(38)35-29(15-18-42-4)33(40)41-3/h6-14,16-17,24,29-30H,5,15,18-23H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 624.87 g/mol, XLogP of 4.91, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67553191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).