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

C32H42N4O4S2 — CID 67553581

IUPAC2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(CN(CC(=O)NC(CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1
InChIInChI=1S/C32H42N4O4S2/c1-4-23(2)29(35-31(38)22-42-21-24-12-15-33-16-13-24)19-36(20-30(37)34-28(32(39)40)14-17-41-3)18-26-10-7-9-25-8-5-6-11-27(25)26/h5-13,15-16,23,28-29H,4,14,17-22H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)
InChIKeyLKAMSUCGCJLSBG-UHFFFAOYSA-N
MW610.85 g/mol
LogP4.82
Rot. Bonds18

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

2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67553581) has the molecular formula C32H42N4O4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67553581
Molecular FormulaC32H42N4O4S2
Molecular Weight610.85 g/mol
Exact Mass610.26
IUPAC Name2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(CN(CC(=O)NC(CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1
InChIInChI=1S/C32H42N4O4S2/c1-4-23(2)29(35-31(38)22-42-21-24-12-15-33-16-13-24)19-36(20-30(37)34-28(32(39)40)14-17-41-3)18-26-10-7-9-25-8-5-6-11-27(25)26/h5-13,15-16,23,28-29H,4,14,17-22H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)
InChIKeyLKAMSUCGCJLSBG-UHFFFAOYSA-N
XLogP4.82
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.85
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 67553191
(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
(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-[[(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
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554375
methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 54558015
(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 67553581) is 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(CN(CC(=O)NC(CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccncc1.
What is the InChIKey of 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LKAMSUCGCJLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S2/c1-4-23(2)29(35-31(38)22-42-21-24-12-15-33-16-13-24)19-36(20-30(37)34-28(32(39)40)14-17-41-3)18-26-10-7-9-25-8-5-6-11-27(25)26/h5-13,15-16,23,28-29H,4,14,17-22H2,1-3H3,(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 610.85 g/mol, XLogP of 4.82, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67553581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).