methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

C31H36N4O7 — CID 10053891

IUPACmethyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)cc1
InChIInChI=1S/C31H36N4O7/c1-17(2)24(26(36)29-32-21-9-6-7-11-23(21)42-29)33-28(38)22-10-8-16-35(22)30(39)25(18(3)4)34-27(37)19-12-14-20(15-13-19)31(40)41-5/h6-7,9,11-15,17-18,22,24-25H,8,10,16H2,1-5H3,(H,33,38)(H,34,37)/t22-,24-,25-/m0/s1
InChIKeyHODIJOSTSWEISE-HVCNVCAESA-N
MW576.65 g/mol
LogP3.38
Rot. Bonds10

About methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate

methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (PubChem CID 10053891) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
PubChem CID10053891
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Namemethyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)cc1
InChIInChI=1S/C31H36N4O7/c1-17(2)24(26(36)29-32-21-9-6-7-11-23(21)42-29)33-28(38)22-10-8-16-35(22)30(39)25(18(3)4)34-27(37)19-12-14-20(15-13-19)31(40)41-5/h6-7,9,11-15,17-18,22,24-25H,8,10,16H2,1-5H3,(H,33,38)(H,34,37)/t22-,24-,25-/m0/s1
InChIKeyHODIJOSTSWEISE-HVCNVCAESA-N
XLogP3.38
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate (CID 10053891) is methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?
The InChIKey is HODIJOSTSWEISE-HVCNVCAESA-N. The full InChI is InChI=1S/C31H36N4O7/c1-17(2)24(26(36)29-32-21-9-6-7-11-23(21)42-29)33-28(38)22-10-8-16-35(22)30(39)25(18(3)4)34-27(37)19-12-14-20(15-13-19)31(40)41-5/h6-7,9,11-15,17-18,22,24-25H,8,10,16H2,1-5H3,(H,33,38)(H,34,37)/t22-,24-,25-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate?
methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate has a molecular weight of 576.65 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 10053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).