5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide

C27H34N4O4S — CID 18406731

IUPAC5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCS(=O)C2)c2ccccc12
InChIInChI=1S/C27H34N4O4S/c1-27(2,3)23-15-21(24(31-23)25(32)28-4)30-26(33)29-20-9-10-22(19-8-6-5-7-18(19)20)35-13-11-17-12-14-36(34)16-17/h5-10,15,17,31H,11-14,16H2,1-4H3,(H,28,32)(H2,29,30,33)
InChIKeyMJOCHOPTSYVKSJ-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.01
Rot. Bonds7

About 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide

5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide (PubChem CID 18406731) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
PubChem CID18406731
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCS(=O)C2)c2ccccc12
InChIInChI=1S/C27H34N4O4S/c1-27(2,3)23-15-21(24(31-23)25(32)28-4)30-26(33)29-20-9-10-22(19-8-6-5-7-18(19)20)35-13-11-17-12-14-36(34)16-17/h5-10,15,17,31H,11-14,16H2,1-4H3,(H,28,32)(H2,29,30,33)
InChIKeyMJOCHOPTSYVKSJ-UHFFFAOYSA-N
XLogP5.01
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide (CID 18406731) is 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide is CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCS(=O)C2)c2ccccc12.
What is the InChIKey of 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The InChIKey is MJOCHOPTSYVKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-27(2,3)23-15-21(24(31-23)25(32)28-4)30-26(33)29-20-9-10-22(19-8-6-5-7-18(19)20)35-13-11-17-12-14-36(34)16-17/h5-10,15,17,31H,11-14,16H2,1-4H3,(H,28,32)(H2,29,30,33).
What are the key properties of 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18406731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).