methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate

C25H31Cl2N5O5 — CID 58679160

IUPACmethyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C25H31Cl2N5O5/c1-24(2,3)17-12-16(29-23(36)28-15-9-7-8-14(26)19(15)27)20(30-17)21(34)32-11-10-31(13-18(33)37-6)22(35)25(32,4)5/h7-9,12,30H,10-11,13H2,1-6H3,(H2,28,29,36)
InChIKeyZBFFSOPSKKECFG-UHFFFAOYSA-N
MW552.46 g/mol
LogP4.50
Rot. Bonds5

About methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate

methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate (PubChem CID 58679160) has the molecular formula C25H31Cl2N5O5 and a molecular weight of 552.46 g/mol. Its IUPAC name is methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate
PubChem CID58679160
Molecular FormulaC25H31Cl2N5O5
Molecular Weight552.46 g/mol
Exact Mass551.17
IUPAC Namemethyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C25H31Cl2N5O5/c1-24(2,3)17-12-16(29-23(36)28-15-9-7-8-14(26)19(15)27)20(30-17)21(34)32-11-10-31(13-18(33)37-6)22(35)25(32,4)5/h7-9,12,30H,10-11,13H2,1-6H3,(H2,28,29,36)
InChIKeyZBFFSOPSKKECFG-UHFFFAOYSA-N
XLogP4.50
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate (CID 58679160) is methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.
What is the InChIKey of methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate?
The InChIKey is ZBFFSOPSKKECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O5/c1-24(2,3)17-12-16(29-23(36)28-15-9-7-8-14(26)19(15)27)20(30-17)21(34)32-11-10-31(13-18(33)37-6)22(35)25(32,4)5/h7-9,12,30H,10-11,13H2,1-6H3,(H2,28,29,36).
What are the key properties of methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate?
methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate has a molecular weight of 552.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 58679160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).