methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate

C42H48N4O6 — CID 10395008

IUPACmethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C42H48N4O6/c1-28(2)38(41(50)44-35(42(51)52-3)25-30-16-8-5-9-17-30)45-39(48)34(24-29-14-6-4-7-15-29)43-40(49)36-20-12-13-23-46(36)27-37(47)33-22-21-31-18-10-11-19-32(31)26-33/h4-11,14-19,21-22,26,28,34-36,38H,12-13,20,23-25,27H2,1-3H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35-,36-,38-/m0/s1
InChIKeyIMEXFJHTHFZXSS-KOILXBFDSA-N
MW704.87 g/mol
LogP4.65
Rot. Bonds15

About methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 10395008) has the molecular formula C42H48N4O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate
PubChem CID10395008
Molecular FormulaC42H48N4O6
Molecular Weight704.87 g/mol
Exact Mass704.36
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C42H48N4O6/c1-28(2)38(41(50)44-35(42(51)52-3)25-30-16-8-5-9-17-30)45-39(48)34(24-29-14-6-4-7-15-29)43-40(49)36-20-12-13-23-46(36)27-37(47)33-22-21-31-18-10-11-19-32(31)26-33/h4-11,14-19,21-22,26,28,34-36,38H,12-13,20,23-25,27H2,1-3H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35-,36-,38-/m0/s1
InChIKeyIMEXFJHTHFZXSS-KOILXBFDSA-N
XLogP4.65
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate (CID 10395008) is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is IMEXFJHTHFZXSS-KOILXBFDSA-N. The full InChI is InChI=1S/C42H48N4O6/c1-28(2)38(41(50)44-35(42(51)52-3)25-30-16-8-5-9-17-30)45-39(48)34(24-29-14-6-4-7-15-29)43-40(49)36-20-12-13-23-46(36)27-37(47)33-22-21-31-18-10-11-19-32(31)26-33/h4-11,14-19,21-22,26,28,34-36,38H,12-13,20,23-25,27H2,1-3H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35-,36-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 704.87 g/mol, XLogP of 4.65, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).