(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

C34H45N3O4S2 — CID 139772570

IUPAC(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
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)C(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C34H45N3O4S2/c1-4-24(2)29(33(39)30(35)23-43-22-25-11-6-5-7-12-25)20-37(21-32(38)36-31(34(40)41)17-18-42-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-31H,4,17-23,35H2,1-3H3,(H,36,38)(H,40,41)/t24-,29+,30-,31-/m0/s1
InChIKeyBSSBKNWSCLLUDS-ONEAYSBLSA-N
MW623.89 g/mol
LogP5.46
Rot. Bonds19

About (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

(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 (PubChem CID 139772570) has the molecular formula C34H45N3O4S2 and a molecular weight of 623.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139772570
Molecular FormulaC34H45N3O4S2
Molecular Weight623.89 g/mol
Exact Mass623.29
IUPAC Name(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
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)C(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C34H45N3O4S2/c1-4-24(2)29(33(39)30(35)23-43-22-25-11-6-5-7-12-25)20-37(21-32(38)36-31(34(40)41)17-18-42-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-31H,4,17-23,35H2,1-3H3,(H,36,38)(H,40,41)/t24-,29+,30-,31-/m0/s1
InChIKeyBSSBKNWSCLLUDS-ONEAYSBLSA-N
XLogP5.46
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554206
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)-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,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10699363
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
(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554375
methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 19031511
(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,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)C(=O)[C@@H](N)CSCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BSSBKNWSCLLUDS-ONEAYSBLSA-N. The full InChI is InChI=1S/C34H45N3O4S2/c1-4-24(2)29(33(39)30(35)23-43-22-25-11-6-5-7-12-25)20-37(21-32(38)36-31(34(40)41)17-18-42-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-31H,4,17-23,35H2,1-3H3,(H,36,38)(H,40,41)/t24-,29+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 623.89 g/mol, XLogP of 5.46, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139772570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).