methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

C44H50N4O8 — CID 10101664

IUPACmethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C44H50N4O8/c1-27(2)37(41(51)45-35(43(53)55-5)25-29-17-9-7-10-18-29)47-39(49)33-23-15-13-21-31(33)32-22-14-16-24-34(32)40(50)48-38(28(3)4)42(52)46-36(44(54)56-6)26-30-19-11-8-12-20-30/h7-24,27-28,35-38H,25-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1
InChIKeyHCJZIVCAJRGGAO-ZQWQDMLBSA-N
MW762.90 g/mol
LogP4.66
Rot. Bonds17

About methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 10101664) has the molecular formula C44H50N4O8 and a molecular weight of 762.90 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID10101664
Molecular FormulaC44H50N4O8
Molecular Weight762.90 g/mol
Exact Mass762.36
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C44H50N4O8/c1-27(2)37(41(51)45-35(43(53)55-5)25-29-17-9-7-10-18-29)47-39(49)33-23-15-13-21-31(33)32-22-14-16-24-34(32)40(50)48-38(28(3)4)42(52)46-36(44(54)56-6)26-30-19-11-8-12-20-30/h7-24,27-28,35-38H,25-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1
InChIKeyHCJZIVCAJRGGAO-ZQWQDMLBSA-N
XLogP4.66
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.90
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 10101664) is methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is HCJZIVCAJRGGAO-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H50N4O8/c1-27(2)37(41(51)45-35(43(53)55-5)25-29-17-9-7-10-18-29)47-39(49)33-23-15-13-21-31(33)32-22-14-16-24-34(32)40(50)48-38(28(3)4)42(52)46-36(44(54)56-6)26-30-19-11-8-12-20-30/h7-24,27-28,35-38H,25-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 762.90 g/mol, XLogP of 4.66, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10101664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).