tert-butyl 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

C34H42N4O7 — CID 11758548

IUPACtert-butyl 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
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C34H42N4O7/c1-19(2)26(28(39)31-35-23-11-8-9-13-25(23)44-31)36-30(41)24-12-10-18-38(24)32(42)27(20(3)4)37-29(40)21-14-16-22(17-15-21)33(43)45-34(5,6)7/h8-9,11,13-17,19-20,24,26-27H,10,12,18H2,1-7H3,(H,36,41)(H,37,40)/t24-,26-,27-/m0/s1
InChIKeyDAMLCBPLXOENIO-URORMMCBSA-N
MW618.73 g/mol
LogP4.55
Rot. Bonds10

About tert-butyl 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

tert-butyl 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 11758548) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID11758548
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC Nametert-butyl 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
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C34H42N4O7/c1-19(2)26(28(39)31-35-23-11-8-9-13-25(23)44-31)36-30(41)24-12-10-18-38(24)32(42)27(20(3)4)37-29(40)21-14-16-22(17-15-21)33(43)45-34(5,6)7/h8-9,11,13-17,19-20,24,26-27H,10,12,18H2,1-7H3,(H,36,41)(H,37,40)/t24-,26-,27-/m0/s1
InChIKeyDAMLCBPLXOENIO-URORMMCBSA-N
XLogP4.55
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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 tert-butyl 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 tert-butyl 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 11758548) is tert-butyl 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 tert-butyl 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 tert-butyl 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 CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl 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 DAMLCBPLXOENIO-URORMMCBSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-19(2)26(28(39)31-35-23-11-8-9-13-25(23)44-31)36-30(41)24-12-10-18-38(24)32(42)27(20(3)4)37-29(40)21-14-16-22(17-15-21)33(43)45-34(5,6)7/h8-9,11,13-17,19-20,24,26-27H,10,12,18H2,1-7H3,(H,36,41)(H,37,40)/t24-,26-,27-/m0/s1.
What are the key properties of tert-butyl 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?
tert-butyl 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 618.73 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 11758548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).