N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C28H30N4O6S — CID 91410630

IUPACN-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(CC2CC2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2ccccn2)oc2ccccc12
InChIInChI=1S/C28H30N4O6S/c1-17-20-7-2-3-8-24(20)38-26(17)27(34)30-21(14-18-9-10-18)28(35)31-13-11-22-25(31)23(33)15-32(22)39(36,37)16-19-6-4-5-12-29-19/h2-8,12,18,21-22,25H,9-11,13-16H2,1H3,(H,30,34)
InChIKeyANMJWCWJZBCEAD-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.42
Rot. Bonds8

About N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 91410630) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID91410630
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC NameN-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(CC2CC2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2ccccn2)oc2ccccc12
InChIInChI=1S/C28H30N4O6S/c1-17-20-7-2-3-8-24(20)38-26(17)27(34)30-21(14-18-9-10-18)28(35)31-13-11-22-25(31)23(33)15-32(22)39(36,37)16-19-6-4-5-12-29-19/h2-8,12,18,21-22,25H,9-11,13-16H2,1H3,(H,30,34)
InChIKeyANMJWCWJZBCEAD-UHFFFAOYSA-N
XLogP2.42
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 91410630) is N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(CC2CC2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2ccccn2)oc2ccccc12.
What is the InChIKey of N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ANMJWCWJZBCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-17-20-7-2-3-8-24(20)38-26(17)27(34)30-21(14-18-9-10-18)28(35)31-13-11-22-25(31)23(33)15-32(22)39(36,37)16-19-6-4-5-12-29-19/h2-8,12,18,21-22,25H,9-11,13-16H2,1H3,(H,30,34).
What are the key properties of N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 91410630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).