N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C21H27N3O5S — CID 18395739

IUPACN-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)[C@H]12
InChIInChI=1S/C21H27N3O5S/c1-4-5-17-20-18(24(21(17)27)30(3,28)29)12-13-23(20)19(26)11-8-15-6-9-16(10-7-15)22-14(2)25/h6-11,17-18,20H,4-5,12-13H2,1-3H3,(H,22,25)/b11-8+/t17-,18+,20-/m1/s1
InChIKeyXVMADCMRPULMDA-ROIXUEQGSA-N
MW433.53 g/mol
LogP1.85
Rot. Bonds6

About N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 18395739) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID18395739
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)[C@H]12
InChIInChI=1S/C21H27N3O5S/c1-4-5-17-20-18(24(21(17)27)30(3,28)29)12-13-23(20)19(26)11-8-15-6-9-16(10-7-15)22-14(2)25/h6-11,17-18,20H,4-5,12-13H2,1-3H3,(H,22,25)/b11-8+/t17-,18+,20-/m1/s1
InChIKeyXVMADCMRPULMDA-ROIXUEQGSA-N
XLogP1.85
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 18395739) is N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)[C@H]12.
What is the InChIKey of N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is XVMADCMRPULMDA-ROIXUEQGSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-5-17-20-18(24(21(17)27)30(3,28)29)12-13-23(20)19(26)11-8-15-6-9-16(10-7-15)22-14(2)25/h6-11,17-18,20H,4-5,12-13H2,1-3H3,(H,22,25)/b11-8+/t17-,18+,20-/m1/s1.
What are the key properties of N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 433.53 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 18395739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).