(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C36H45N5O4S — CID 10699363

IUPAC(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C36H45N5O4S/c1-4-26(2)33(39-34(42)19-30-22-41(25-37-30)20-27-11-6-5-7-12-27)23-40(24-35(43)38-32(36(44)45)17-18-46-3)21-29-15-10-14-28-13-8-9-16-31(28)29/h5-16,22,25-26,32-33H,4,17-21,23-24H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26-,32-,33+/m0/s1
InChIKeyPQNSPFIZCUQADZ-FRJUPVQCSA-N
MW643.85 g/mol
LogP4.98
Rot. Bonds18

About (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10699363) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10699363
Molecular FormulaC36H45N5O4S
Molecular Weight643.85 g/mol
Exact Mass643.32
IUPAC Name(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C36H45N5O4S/c1-4-26(2)33(39-34(42)19-30-22-41(25-37-30)20-27-11-6-5-7-12-27)23-40(24-35(43)38-32(36(44)45)17-18-46-3)21-29-15-10-14-28-13-8-9-16-31(28)29/h5-16,22,25-26,32-33H,4,17-21,23-24H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26-,32-,33+/m0/s1
InChIKeyPQNSPFIZCUQADZ-FRJUPVQCSA-N
XLogP4.98
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.85
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67553581
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 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)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554375
(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
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
2-[[2-[[2-[[2-(2-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554306
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 (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,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 (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (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) is (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PQNSPFIZCUQADZ-FRJUPVQCSA-N. The full InChI is InChI=1S/C36H45N5O4S/c1-4-26(2)33(39-34(42)19-30-22-41(25-37-30)20-27-11-6-5-7-12-27)23-40(24-35(43)38-32(36(44)45)17-18-46-3)21-29-15-10-14-28-13-8-9-16-31(28)29/h5-16,22,25-26,32-33H,4,17-21,23-24H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26-,32-,33+/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 643.85 g/mol, XLogP of 4.98, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10699363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).