(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

C27H28N4O8S — CID 87613329

IUPAC(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
SMILESCCCC(NC(=O)Oc1oc2ccccc2c1C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
InChIInChI=1S/C27H28N4O8S/c1-3-8-18(29-27(35)39-26-16(2)17-9-4-5-11-22(17)38-26)24(33)30-14-12-20-23(30)21(32)15-31(20)40(36,37)25(34)19-10-6-7-13-28-19/h4-7,9-11,13,18,20,23H,3,8,12,14-15H2,1-2H3,(H,29,35)
InChIKeyWTPGRXFTMUKGIP-UHFFFAOYSA-N
MW568.61 g/mol
LogP2.42
Rot. Bonds7

About (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 87613329) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
PubChem CID87613329
Molecular FormulaC27H28N4O8S
Molecular Weight568.61 g/mol
Exact Mass568.16
IUPAC Name(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
SMILESCCCC(NC(=O)Oc1oc2ccccc2c1C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
InChIInChI=1S/C27H28N4O8S/c1-3-8-18(29-27(35)39-26-16(2)17-9-4-5-11-22(17)38-26)24(33)30-14-12-20-23(30)21(32)15-31(20)40(36,37)25(34)19-10-6-7-13-28-19/h4-7,9-11,13,18,20,23H,3,8,12,14-15H2,1-2H3,(H,29,35)
InChIKeyWTPGRXFTMUKGIP-UHFFFAOYSA-N
XLogP2.42
TPSA156.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 87613329) is (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is CCCC(NC(=O)Oc1oc2ccccc2c1C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?
The InChIKey is WTPGRXFTMUKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O8S/c1-3-8-18(29-27(35)39-26-16(2)17-9-4-5-11-22(17)38-26)24(33)30-14-12-20-23(30)21(32)15-31(20)40(36,37)25(34)19-10-6-7-13-28-19/h4-7,9-11,13,18,20,23H,3,8,12,14-15H2,1-2H3,(H,29,35).
What are the key properties of (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?
(3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 568.61 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl) N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 87613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).