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

C34H32N2O6 — CID 11157305

IUPACmethyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H32N2O6/c1-41-33(39)29(21-23-13-5-3-6-14-23)35-31(37)27-19-11-9-17-25(27)26-18-10-12-20-28(26)32(38)36-30(34(40)42-2)22-24-15-7-4-8-16-24/h3-20,29-30H,21-22H2,1-2H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1
InChIKeyDIASYYPMBYKSFG-KYJUHHDHSA-N
MW564.64 g/mol
LogP4.38
Rot. Bonds11

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

methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 11157305) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID11157305
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Namemethyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H32N2O6/c1-41-33(39)29(21-23-13-5-3-6-14-23)35-31(37)27-19-11-9-17-25(27)26-18-10-12-20-28(26)32(38)36-30(34(40)42-2)22-24-15-7-4-8-16-24/h3-20,29-30H,21-22H2,1-2H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1
InChIKeyDIASYYPMBYKSFG-KYJUHHDHSA-N
XLogP4.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate (CID 11157305) is methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is DIASYYPMBYKSFG-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-41-33(39)29(21-23-13-5-3-6-14-23)35-31(37)27-19-11-9-17-25(27)26-18-10-12-20-28(26)32(38)36-30(34(40)42-2)22-24-15-7-4-8-16-24/h3-20,29-30H,21-22H2,1-2H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 564.64 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).