1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide

C33H41N5O8S — CID 10009631

IUPAC1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H41N5O8S/c1-18(2)26(28(39)32-34-23-10-7-8-12-25(23)46-32)35-31(42)24-11-9-17-38(24)33(43)27(19(3)4)36-29(40)21-13-15-22(16-14-21)30(41)37-47(44,45)20(5)6/h7-8,10,12-16,18-20,24,26-27H,9,11,17H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)/t24-,26-,27-/m0/s1
InChIKeyXAXAQFYNASOALJ-URORMMCBSA-N
MW667.79 g/mol
LogP3.06
Rot. Bonds12

About 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide

1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide (PubChem CID 10009631) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
PubChem CID10009631
Molecular FormulaC33H41N5O8S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC Name1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H41N5O8S/c1-18(2)26(28(39)32-34-23-10-7-8-12-25(23)46-32)35-31(42)24-11-9-17-38(24)33(43)27(19(3)4)36-29(40)21-13-15-22(16-14-21)30(41)37-47(44,45)20(5)6/h7-8,10,12-16,18-20,24,26-27H,9,11,17H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)/t24-,26-,27-/m0/s1
InChIKeyXAXAQFYNASOALJ-URORMMCBSA-N
XLogP3.06
TPSA184.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide (CID 10009631) is 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?
The InChIKey is XAXAQFYNASOALJ-URORMMCBSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-18(2)26(28(39)32-34-23-10-7-8-12-25(23)46-32)35-31(42)24-11-9-17-38(24)33(43)27(19(3)4)36-29(40)21-13-15-22(16-14-21)30(41)37-47(44,45)20(5)6/h7-8,10,12-16,18-20,24,26-27H,9,11,17H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)/t24-,26-,27-/m0/s1.
What are the key properties of 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?
1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide has a molecular weight of 667.79 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(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]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 10009631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).