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

C36H46N4O4S2 — CID 54187322

IUPACmethyl (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
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)CSc1c(C)[nH]c2ccccc12
InChIInChI=1S/C36H46N4O4S2/c1-24(2)19-28(38-34(42)23-46-35-25(3)37-31-16-9-8-15-30(31)35)21-40(20-27-13-10-12-26-11-6-7-14-29(26)27)22-33(41)39-32(17-18-45-5)36(43)44-4/h6-16,24,28,32,37H,17-23H2,1-5H3,(H,38,42)(H,39,41)/t28-,32-/m0/s1
InChIKeyPFYYYHQWUBPVOO-IUDBTDONSA-N
MW662.92 g/mol
LogP6.17
Rot. Bonds17

About 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

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 (PubChem CID 54187322) has the molecular formula C36H46N4O4S2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID54187322
Molecular FormulaC36H46N4O4S2
Molecular Weight662.92 g/mol
Exact Mass662.30
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)CSc1c(C)[nH]c2ccccc12
InChIInChI=1S/C36H46N4O4S2/c1-24(2)19-28(38-34(42)23-46-35-25(3)37-31-16-9-8-15-30(31)35)21-40(20-27-13-10-12-26-11-6-7-14-29(26)27)22-33(41)39-32(17-18-45-5)36(43)44-4/h6-16,24,28,32,37H,17-23H2,1-5H3,(H,38,42)(H,39,41)/t28-,32-/m0/s1
InChIKeyPFYYYHQWUBPVOO-IUDBTDONSA-N
XLogP6.17
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-(2-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554306
(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-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 10840371
methyl 2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 67553191
methyl (2S)-2-[[2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875985
(2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid
CID 22861703
2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554042
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
methyl (2S)-2-[[2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876013
methyl (2S)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid
CID 159168395
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)CSc1c(C)[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is PFYYYHQWUBPVOO-IUDBTDONSA-N. The full InChI is InChI=1S/C36H46N4O4S2/c1-24(2)19-28(38-34(42)23-46-35-25(3)37-31-16-9-8-15-30(31)35)21-40(20-27-13-10-12-26-11-6-7-14-29(26)27)22-33(41)39-32(17-18-45-5)36(43)44-4/h6-16,24,28,32,37H,17-23H2,1-5H3,(H,38,42)(H,39,41)/t28-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.92 g/mol, XLogP of 6.17, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54187322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).