methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate

C44H50N4O6 — CID 10010168

IUPACmethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]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)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C44H50N4O6/c1-30(2)40(43(52)46-37(44(53)54-3)28-32-17-9-5-10-18-32)47-41(50)36(27-31-15-7-4-8-16-31)45-42(51)38-21-13-14-26-48(38)29-39(49)35-24-22-34(23-25-35)33-19-11-6-12-20-33/h4-12,15-20,22-25,30,36-38,40H,13-14,21,26-29H2,1-3H3,(H,45,51)(H,46,52)(H,47,50)/t36-,37-,38-,40-/m0/s1
InChIKeyFOPMCJJGEAGGQW-UNOODAFMSA-N
MW730.91 g/mol
LogP5.16
Rot. Bonds16

About methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 10010168) has the molecular formula C44H50N4O6 and a molecular weight of 730.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]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-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate
PubChem CID10010168
Molecular FormulaC44H50N4O6
Molecular Weight730.91 g/mol
Exact Mass730.37
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]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)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C44H50N4O6/c1-30(2)40(43(52)46-37(44(53)54-3)28-32-17-9-5-10-18-32)47-41(50)36(27-31-15-7-4-8-16-31)45-42(51)38-21-13-14-26-48(38)29-39(49)35-24-22-34(23-25-35)33-19-11-6-12-20-33/h4-12,15-20,22-25,30,36-38,40H,13-14,21,26-29H2,1-3H3,(H,45,51)(H,46,52)(H,47,50)/t36-,37-,38-,40-/m0/s1
InChIKeyFOPMCJJGEAGGQW-UNOODAFMSA-N
XLogP5.16
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 67436480
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate
CID 10367889
methyl (2R)-2-[[(2S,6S)-1-benzyl-6-methylpiperidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10763209
CID 53495893
CID 53495893
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 118718392
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10372907

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]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-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate (CID 10010168) is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]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-oxo-2-(4-phenylphenyl)ethyl]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-oxo-2-(4-phenylphenyl)ethyl]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)c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is FOPMCJJGEAGGQW-UNOODAFMSA-N. The full InChI is InChI=1S/C44H50N4O6/c1-30(2)40(43(52)46-37(44(53)54-3)28-32-17-9-5-10-18-32)47-41(50)36(27-31-15-7-4-8-16-31)45-42(51)38-21-13-14-26-48(38)29-39(49)35-24-22-34(23-25-35)33-19-11-6-12-20-33/h4-12,15-20,22-25,30,36-38,40H,13-14,21,26-29H2,1-3H3,(H,45,51)(H,46,52)(H,47,50)/t36-,37-,38-,40-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-[2-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 730.91 g/mol, XLogP of 5.16, 16 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-oxo-2-(4-phenylphenyl)ethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10010168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).